2-(4-chlorophenyl)-N-(diaminomethylidene)-3-(4-methylphenyl)propanamide

C17H18ClN3O — CID 90028115

IUPAC2-(4-chlorophenyl)-N-(diaminomethylidene)-3-(4-methylphenyl)propanamide
SMILESCc1ccc(CC(C(=O)N=C(N)N)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H18ClN3O/c1-11-2-4-12(5-3-11)10-15(16(22)21-17(19)20)13-6-8-14(18)9-7-13/h2-9,15H,10H2,1H3,(H4,19,20,21,22)
InChIKeyGNMFFXWGPGRLHY-UHFFFAOYSA-N
MW315.80 g/mol
LogP2.77
Rot. Bonds4

About 2-(4-chlorophenyl)-N-(diaminomethylidene)-3-(4-methylphenyl)propanamide

2-(4-chlorophenyl)-N-(diaminomethylidene)-3-(4-methylphenyl)propanamide (PubChem CID 90028115) has the molecular formula C17H18ClN3O and a molecular weight of 315.80 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-(diaminomethylidene)-3-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-(diaminomethylidene)-3-(4-methylphenyl)propanamide
PubChem CID90028115
Molecular FormulaC17H18ClN3O
Molecular Weight315.80 g/mol
Exact Mass315.11
IUPAC Name2-(4-chlorophenyl)-N-(diaminomethylidene)-3-(4-methylphenyl)propanamide
SMILESCc1ccc(CC(C(=O)N=C(N)N)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H18ClN3O/c1-11-2-4-12(5-3-11)10-15(16(22)21-17(19)20)13-6-8-14(18)9-7-13/h2-9,15H,10H2,1H3,(H4,19,20,21,22)
InChIKeyGNMFFXWGPGRLHY-UHFFFAOYSA-N
XLogP2.77
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 52.77
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-(4-chlorophenyl)-N-(diaminomethylidene)-2-(4-fluorophenyl)propanamide
CID 90028430
(2S)-N-(diaminomethylidene)-2-(4-methoxyphenyl)-3-(4-methylphenyl)propanamide
CID 73053013
(2S)-N-(diaminomethylidene)-3-(3-methylphenyl)-2-phenylpropanamide
CID 73051408
N-(diaminomethylidene)-3-(4-methylphenyl)-2-[3-(trifluoromethoxy)phenyl]propanamide;hydrochloride
CID 90028122
3-(4-acetamidophenyl)-N-(diaminomethylidene)-2-phenylpropanamide
CID 90027750
2-(4-chlorophenyl)-1-(4-methylphenyl)ethanol
CID 60798981
2,3-bis(4-methylphenyl)propanehydrazide
CID 70580652
1-(4-chlorophenyl)-3-(4-methylphenyl)propan-2-ol
CID 60798023
2-(2-chlorophenyl)-N-(diaminomethylidene)-3-phenylpropanamide
CID 123678595
(3R)-3-(4-chlorophenyl)-4-phenylbutan-2-one
CID 125485256
2-(4-ethylphenyl)-3-(4-methylphenyl)propanoic acid
CID 82092601
3-(4-chlorophenyl)-4-(4-methylphenyl)butan-2-amine
CID 19073696

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-(diaminomethylidene)-3-(4-methylphenyl)propanamide?
The IUPAC name of 2-(4-chlorophenyl)-N-(diaminomethylidene)-3-(4-methylphenyl)propanamide (CID 90028115) is 2-(4-chlorophenyl)-N-(diaminomethylidene)-3-(4-methylphenyl)propanamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-(diaminomethylidene)-3-(4-methylphenyl)propanamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-(diaminomethylidene)-3-(4-methylphenyl)propanamide is Cc1ccc(CC(C(=O)N=C(N)N)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-(diaminomethylidene)-3-(4-methylphenyl)propanamide?
The InChIKey is GNMFFXWGPGRLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O/c1-11-2-4-12(5-3-11)10-15(16(22)21-17(19)20)13-6-8-14(18)9-7-13/h2-9,15H,10H2,1H3,(H4,19,20,21,22).
What are the key properties of 2-(4-chlorophenyl)-N-(diaminomethylidene)-3-(4-methylphenyl)propanamide?
2-(4-chlorophenyl)-N-(diaminomethylidene)-3-(4-methylphenyl)propanamide has a molecular weight of 315.80 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-(diaminomethylidene)-3-(4-methylphenyl)propanamide is sourced from PubChem (CID 90028115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).