Standard Compound Records

Database Entry: cq_04467

2D-Structure

3D-Structure

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Basic Information

Name:Phenylethylmalonamide;2-Phenyl-2-ethylmalondiamide
Synonyms:Phenylethylmalonamide;2-Phenyl-2-ethylmalondiamide;2-ETHYL-2-PHENYLPROPANEDIAMIDE;2-Ethyl-2-phenylmalonamide;2-Ethyl-2-phenylmalonamide monohydrate;4-09-00-03386 (Beilstein Handbook Reference);7206-76-0;80147-40-6;BRN 1966103;EINECS 230-583-9;Malonamide, 2-ethyl-2-phenyl- (8CI);PEMA;PEMA (amide);Phenylethylmalondiamide;Propanediamide, 2-ethyl-2-phenyl-;2-ethyl-2-phenyl-malonamide;2-ethyl-2-phenyl-propanediamide
Molecular Weight:206.24106
Formula:C11H14N2O2
CAS:7206-76-0;80147-40-6
Isomeric SMILES:CCC(C1=CC=CC=C1)(C(=O)N)C(=O)N
Canonical SMILES:CCC(C1=CC=CC=C1)(C(=O)N)C(=O)N
InChI:InChI=1/C11H14N2O2/c1-2-11(9(12)14,10(13)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,14)(H2,13,15)
Experimental Water Solubility:
Predicted Water Solubility:0.70 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.31 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C07499
PubChem SID:166178
PubChem CID:23611
ChemIDplus:007206760
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1271428,10,11,12117.3N_AN_AN_A
2C319920,21,533126.0N_AN_AN_A
3C3201019,22,644129.0N_AN_AN_A
4C3211019,23,754129.0N_AN_AN_A
5C3221120,26,866128.0N_AN_AN_A
6C3231121,26,976128.0N_AN_AN_A
7C2281527,29,13,142228.9N_AN_AN_A
8C4261322,23,2988138.5N_AN_AN_A
9C4241229,17,1599176.5N_AN_AN_A
10C4251229,18,16109176.5N_AN_AN_A
11C4291628,26,24,25111167.5N_AN_AN_A
12N17824,1,21212N_AN_AN_AN_A
13N18825,3,41312N_AN_AN_AN_A
14O157241414N_AN_AN_AN_A
15O167251514N_AN_AN_AN_A
16H10527N_AN_A0.96N_AN_AN_A
17H11527N_AN_A0.96N_AN_AN_A
18H12527N_AN_A0.96N_AN_AN_A
19H13628N_AN_A2.14N_AN_AN_A
20H14628N_AN_A2.14N_AN_AN_A
21H5219N_AN_A7.26N_AN_AN_A
22H6320N_AN_A7.21N_AN_AN_A
23H7321N_AN_A7.21N_AN_AN_A
24H8422N_AN_A7.12N_AN_AN_A
25H9423N_AN_A7.12N_AN_AN_A
26H1117N_AN_A7.21N_AN_AN_A
27H2117N_AN_A7.21N_AN_AN_A
28H3118N_AN_A7.21N_AN_AN_A
29H4118N_AN_A7.21N_AN_AN_A

Mass Spectra related

C12N14 Mass data:206.105527704
C13N14 Mass data:217.14243092
C12N15 Mass data:208.09959749
C13N15 Mass data:219.136500706

Miscellanea

Order_Status:DONE
Organism:ko; map
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: