(2S)-3-(4-cyanophenyl)-N-(diaminomethylidene)-2-phenylpropanamide

C17H16N4O — CID 73051901

IUPAC(2S)-3-(4-cyanophenyl)-N-(diaminomethylidene)-2-phenylpropanamide
SMILESN#Cc1ccc(C[C@H](C(=O)N=C(N)N)c2ccccc2)cc1
InChIInChI=1S/C17H16N4O/c18-11-13-8-6-12(7-9-13)10-15(16(22)21-17(19)20)14-4-2-1-3-5-14/h1-9,15H,10H2,(H4,19,20,21,22)/t15-/m0/s1
InChIKeyGUTJCKRLCLOVAA-HNNXBMFYSA-N
MW292.34 g/mol
LogP1.68
Rot. Bonds4

About (2S)-3-(4-cyanophenyl)-N-(diaminomethylidene)-2-phenylpropanamide

(2S)-3-(4-cyanophenyl)-N-(diaminomethylidene)-2-phenylpropanamide (PubChem CID 73051901) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is (2S)-3-(4-cyanophenyl)-N-(diaminomethylidene)-2-phenylpropanamide.

Molecular Properties

Compound Name(2S)-3-(4-cyanophenyl)-N-(diaminomethylidene)-2-phenylpropanamide
PubChem CID73051901
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name(2S)-3-(4-cyanophenyl)-N-(diaminomethylidene)-2-phenylpropanamide
SMILESN#Cc1ccc(C[C@H](C(=O)N=C(N)N)c2ccccc2)cc1
InChIInChI=1S/C17H16N4O/c18-11-13-8-6-12(7-9-13)10-15(16(22)21-17(19)20)14-4-2-1-3-5-14/h1-9,15H,10H2,(H4,19,20,21,22)/t15-/m0/s1
InChIKeyGUTJCKRLCLOVAA-HNNXBMFYSA-N
XLogP1.68
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(3-cyanophenyl)-N-(diaminomethylidene)-2-phenylpropanamide;hydrochloride
CID 90028612
3-(4-acetamidophenyl)-N-(diaminomethylidene)-2-phenylpropanamide
CID 90027750
(2R)-N-(diaminomethylidene)-3-naphthalen-2-yl-2-phenylpropanamide
CID 90028017
(2S)-N-(diaminomethylidene)-3-(3-methylphenyl)-2-phenylpropanamide
CID 73051408
2-(4-acetamidophenyl)-N-(diaminomethylidene)-3-phenylpropanamide;hydrochloride
CID 90028577
3-(4-cyanophenyl)-2-(4-propan-2-ylphenyl)propanoic acid
CID 82141009
2-(2-chlorophenyl)-N-(diaminomethylidene)-3-phenylpropanamide
CID 123678595
(2S)-N-(diaminomethylidene)-2-(4-methoxyphenyl)-3-(4-methylphenyl)propanamide
CID 73053013
4-(1,2-diphenylethyl)benzonitrile
CID 10039481
N-(diaminomethylidene)-3-(2,4-dichlorophenyl)-2-phenylpropanamide;hydrochloride
CID 90028549
3-(4-cyanophenyl)-2-[4-(dimethylamino)phenyl]propanoic acid
CID 82141019
4-(3-amino-2-phenylbutyl)benzonitrile
CID 22270471

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-cyanophenyl)-N-(diaminomethylidene)-2-phenylpropanamide?
The IUPAC name of (2S)-3-(4-cyanophenyl)-N-(diaminomethylidene)-2-phenylpropanamide (CID 73051901) is (2S)-3-(4-cyanophenyl)-N-(diaminomethylidene)-2-phenylpropanamide.
What is the SMILES notation for (2S)-3-(4-cyanophenyl)-N-(diaminomethylidene)-2-phenylpropanamide?
The canonical SMILES for (2S)-3-(4-cyanophenyl)-N-(diaminomethylidene)-2-phenylpropanamide is N#Cc1ccc(C[C@H](C(=O)N=C(N)N)c2ccccc2)cc1.
What is the InChIKey of (2S)-3-(4-cyanophenyl)-N-(diaminomethylidene)-2-phenylpropanamide?
The InChIKey is GUTJCKRLCLOVAA-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16N4O/c18-11-13-8-6-12(7-9-13)10-15(16(22)21-17(19)20)14-4-2-1-3-5-14/h1-9,15H,10H2,(H4,19,20,21,22)/t15-/m0/s1.
What are the key properties of (2S)-3-(4-cyanophenyl)-N-(diaminomethylidene)-2-phenylpropanamide?
(2S)-3-(4-cyanophenyl)-N-(diaminomethylidene)-2-phenylpropanamide has a molecular weight of 292.34 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-cyanophenyl)-N-(diaminomethylidene)-2-phenylpropanamide is sourced from PubChem (CID 73051901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).