2-(2-chlorophenyl)-N-(diaminomethylidene)-3-phenylpropanamide

C16H16ClN3O — CID 123678595

IUPAC2-(2-chlorophenyl)-N-(diaminomethylidene)-3-phenylpropanamide
SMILESNC(N)=NC(=O)C(Cc1ccccc1)c1ccccc1Cl
InChIInChI=1S/C16H16ClN3O/c17-14-9-5-4-8-12(14)13(15(21)20-16(18)19)10-11-6-2-1-3-7-11/h1-9,13H,10H2,(H4,18,19,20,21)
InChIKeyUMYPINNZYACXRR-UHFFFAOYSA-N
MW301.78 g/mol
LogP2.47
Rot. Bonds4

About 2-(2-chlorophenyl)-N-(diaminomethylidene)-3-phenylpropanamide

2-(2-chlorophenyl)-N-(diaminomethylidene)-3-phenylpropanamide (PubChem CID 123678595) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-N-(diaminomethylidene)-3-phenylpropanamide.

Molecular Properties

Compound Name2-(2-chlorophenyl)-N-(diaminomethylidene)-3-phenylpropanamide
PubChem CID123678595
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name2-(2-chlorophenyl)-N-(diaminomethylidene)-3-phenylpropanamide
SMILESNC(N)=NC(=O)C(Cc1ccccc1)c1ccccc1Cl
InChIInChI=1S/C16H16ClN3O/c17-14-9-5-4-8-12(14)13(15(21)20-16(18)19)10-11-6-2-1-3-7-11/h1-9,13H,10H2,(H4,18,19,20,21)
InChIKeyUMYPINNZYACXRR-UHFFFAOYSA-N
XLogP2.47
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 52.47
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

(2R)-N-(diaminomethylidene)-2-(2,4-dichlorophenyl)-3-phenylpropanamide
CID 73052533
ethyl 2-(2-chlorophenyl)-3-phenylpropanoate
CID 169227908
2-(4-acetamidophenyl)-N-(diaminomethylidene)-3-phenylpropanamide;hydrochloride
CID 90028577
(2S)-3-(4-cyanophenyl)-N-(diaminomethylidene)-2-phenylpropanamide
CID 73051901
(2S)-N-(diaminomethylidene)-3-(3-methylphenyl)-2-phenylpropanamide
CID 73051408
3-(4-acetamidophenyl)-N-(diaminomethylidene)-2-phenylpropanamide
CID 90027750
N-(diaminomethylidene)-3-(2,4-dichlorophenyl)-2-phenylpropanamide;hydrochloride
CID 90028549
3-(2-chlorophenyl)-2-(3-chlorophenyl)-N-(diaminomethylidene)propanamide
CID 123202691
2-naphthalen-1-yl-3-phenylpropanamide
CID 141457606
2-(2-chlorophenyl)-3-(4-nitrophenyl)propanoic acid
CID 79434530
(2R)-N-(diaminomethylidene)-3-naphthalen-2-yl-2-phenylpropanamide
CID 90028017
2-(2-chlorophenyl)-3-(3,5-dimethylphenyl)propanoic acid
CID 79439562

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-N-(diaminomethylidene)-3-phenylpropanamide?
The IUPAC name of 2-(2-chlorophenyl)-N-(diaminomethylidene)-3-phenylpropanamide (CID 123678595) is 2-(2-chlorophenyl)-N-(diaminomethylidene)-3-phenylpropanamide.
What is the SMILES notation for 2-(2-chlorophenyl)-N-(diaminomethylidene)-3-phenylpropanamide?
The canonical SMILES for 2-(2-chlorophenyl)-N-(diaminomethylidene)-3-phenylpropanamide is NC(N)=NC(=O)C(Cc1ccccc1)c1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)-N-(diaminomethylidene)-3-phenylpropanamide?
The InChIKey is UMYPINNZYACXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O/c17-14-9-5-4-8-12(14)13(15(21)20-16(18)19)10-11-6-2-1-3-7-11/h1-9,13H,10H2,(H4,18,19,20,21).
What are the key properties of 2-(2-chlorophenyl)-N-(diaminomethylidene)-3-phenylpropanamide?
2-(2-chlorophenyl)-N-(diaminomethylidene)-3-phenylpropanamide has a molecular weight of 301.78 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-N-(diaminomethylidene)-3-phenylpropanamide is sourced from PubChem (CID 123678595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).