(2S)-N-(diaminomethylidene)-3-(3-methylphenyl)-2-phenylpropanamide

C17H19N3O — CID 73051408

IUPAC(2S)-N-(diaminomethylidene)-3-(3-methylphenyl)-2-phenylpropanamide
SMILESCc1cccc(C[C@H](C(=O)N=C(N)N)c2ccccc2)c1
InChIInChI=1S/C17H19N3O/c1-12-6-5-7-13(10-12)11-15(16(21)20-17(18)19)14-8-3-2-4-9-14/h2-10,15H,11H2,1H3,(H4,18,19,20,21)/t15-/m0/s1
InChIKeyZNROLFAAUMFZOO-HNNXBMFYSA-N
MW281.36 g/mol
LogP2.12
Rot. Bonds4

About (2S)-N-(diaminomethylidene)-3-(3-methylphenyl)-2-phenylpropanamide

(2S)-N-(diaminomethylidene)-3-(3-methylphenyl)-2-phenylpropanamide (PubChem CID 73051408) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is (2S)-N-(diaminomethylidene)-3-(3-methylphenyl)-2-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(diaminomethylidene)-3-(3-methylphenyl)-2-phenylpropanamide
PubChem CID73051408
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name(2S)-N-(diaminomethylidene)-3-(3-methylphenyl)-2-phenylpropanamide
SMILESCc1cccc(C[C@H](C(=O)N=C(N)N)c2ccccc2)c1
InChIInChI=1S/C17H19N3O/c1-12-6-5-7-13(10-12)11-15(16(21)20-17(18)19)14-8-3-2-4-9-14/h2-10,15H,11H2,1H3,(H4,18,19,20,21)/t15-/m0/s1
InChIKeyZNROLFAAUMFZOO-HNNXBMFYSA-N
XLogP2.12
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-methylphenyl)-2-phenylpropanamide
CID 123295994
3-(3-cyanophenyl)-N-(diaminomethylidene)-2-phenylpropanamide;hydrochloride
CID 90028612
(2R)-N-(diaminomethylidene)-3-naphthalen-2-yl-2-phenylpropanamide
CID 90028017
2-(4-acetamidophenyl)-N-(diaminomethylidene)-3-phenylpropanamide;hydrochloride
CID 90028577
(2S)-3-(4-cyanophenyl)-N-(diaminomethylidene)-2-phenylpropanamide
CID 73051901
N-(diaminomethylidene)-3-(2,4-dichlorophenyl)-2-phenylpropanamide;hydrochloride
CID 90028549
2-(2-chlorophenyl)-N-(diaminomethylidene)-3-phenylpropanamide
CID 123678595
(2R)-N-(diaminomethylidene)-2-(2,4-dichlorophenyl)-3-phenylpropanamide
CID 73052533
2-(aminomethyl)-3-(3-methylphenyl)propanamide
CID 43148279
3-(2-chlorophenyl)-2-(3-chlorophenyl)-N-(diaminomethylidene)propanamide
CID 123202691
N'-hydroxy-3-[(3-methylphenyl)methylamino]-2-phenylpropanimidamide
CID 77044102
3-(3-methylphenyl)-2-(5-methyl-2-pyridinyl)propanoic acid
CID 104572623

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(diaminomethylidene)-3-(3-methylphenyl)-2-phenylpropanamide?
The IUPAC name of (2S)-N-(diaminomethylidene)-3-(3-methylphenyl)-2-phenylpropanamide (CID 73051408) is (2S)-N-(diaminomethylidene)-3-(3-methylphenyl)-2-phenylpropanamide.
What is the SMILES notation for (2S)-N-(diaminomethylidene)-3-(3-methylphenyl)-2-phenylpropanamide?
The canonical SMILES for (2S)-N-(diaminomethylidene)-3-(3-methylphenyl)-2-phenylpropanamide is Cc1cccc(C[C@H](C(=O)N=C(N)N)c2ccccc2)c1.
What is the InChIKey of (2S)-N-(diaminomethylidene)-3-(3-methylphenyl)-2-phenylpropanamide?
The InChIKey is ZNROLFAAUMFZOO-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-12-6-5-7-13(10-12)11-15(16(21)20-17(18)19)14-8-3-2-4-9-14/h2-10,15H,11H2,1H3,(H4,18,19,20,21)/t15-/m0/s1.
What are the key properties of (2S)-N-(diaminomethylidene)-3-(3-methylphenyl)-2-phenylpropanamide?
(2S)-N-(diaminomethylidene)-3-(3-methylphenyl)-2-phenylpropanamide has a molecular weight of 281.36 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(diaminomethylidene)-3-(3-methylphenyl)-2-phenylpropanamide is sourced from PubChem (CID 73051408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).