3-[(4-chlorophenyl)methylamino]-N-(3-cyanophenyl)propanamide

C17H16ClN3O — CID 109021937

IUPAC3-[(4-chlorophenyl)methylamino]-N-(3-cyanophenyl)propanamide
SMILESN#Cc1cccc(NC(=O)CCNCc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H16ClN3O/c18-15-6-4-13(5-7-15)12-20-9-8-17(22)21-16-3-1-2-14(10-16)11-19/h1-7,10,20H,8-9,12H2,(H,21,22)
InChIKeyVUIQHYQGKIRZLN-UHFFFAOYSA-N
MW313.79 g/mol
LogP3.33
Rot. Bonds6

About 3-[(4-chlorophenyl)methylamino]-N-(3-cyanophenyl)propanamide

3-[(4-chlorophenyl)methylamino]-N-(3-cyanophenyl)propanamide (PubChem CID 109021937) has the molecular formula C17H16ClN3O and a molecular weight of 313.79 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylamino]-N-(3-cyanophenyl)propanamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylamino]-N-(3-cyanophenyl)propanamide
PubChem CID109021937
Molecular FormulaC17H16ClN3O
Molecular Weight313.79 g/mol
Exact Mass313.10
IUPAC Name3-[(4-chlorophenyl)methylamino]-N-(3-cyanophenyl)propanamide
SMILESN#Cc1cccc(NC(=O)CCNCc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H16ClN3O/c18-15-6-4-13(5-7-15)12-20-9-8-17(22)21-16-3-1-2-14(10-16)11-19/h1-7,10,20H,8-9,12H2,(H,21,22)
InChIKeyVUIQHYQGKIRZLN-UHFFFAOYSA-N
XLogP3.33
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyanophenyl)-3-[(2-methylphenyl)methylamino]propanamide
CID 109019404
1-(4-chlorophenyl)-3-(3-cyanophenyl)urea
CID 721971
N-[(4-chlorophenyl)methyl]-2-(3-cyanoanilino)acetamide
CID 26438582
2-(4-chlorophenyl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 734703
3-(tert-butylamino)-N-(3-cyanophenyl)propanamide
CID 60716477
3-(3-chlorophenyl)sulfanyl-N-(3-cyanophenyl)propanamide
CID 62647174
3-(3-cyanoanilino)-N-(2,4-dichlorophenyl)propanamide
CID 109042647
1-(2-chloroethyl)-3-(3-cyanophenyl)urea
CID 11736224
3-[(4-chlorophenyl)methylamino]-N-(2,5-dichlorophenyl)propanamide
CID 109021928
N-(3-cyanophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanamide
CID 110689054
N-(3-cyanophenyl)-2-phenylacetamide
CID 729975
N-(3-cyanophenyl)-3-(2,6-diethylanilino)propanamide
CID 109037144

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylamino]-N-(3-cyanophenyl)propanamide?
The IUPAC name of 3-[(4-chlorophenyl)methylamino]-N-(3-cyanophenyl)propanamide (CID 109021937) is 3-[(4-chlorophenyl)methylamino]-N-(3-cyanophenyl)propanamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methylamino]-N-(3-cyanophenyl)propanamide?
The canonical SMILES for 3-[(4-chlorophenyl)methylamino]-N-(3-cyanophenyl)propanamide is N#Cc1cccc(NC(=O)CCNCc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[(4-chlorophenyl)methylamino]-N-(3-cyanophenyl)propanamide?
The InChIKey is VUIQHYQGKIRZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O/c18-15-6-4-13(5-7-15)12-20-9-8-17(22)21-16-3-1-2-14(10-16)11-19/h1-7,10,20H,8-9,12H2,(H,21,22).
What are the key properties of 3-[(4-chlorophenyl)methylamino]-N-(3-cyanophenyl)propanamide?
3-[(4-chlorophenyl)methylamino]-N-(3-cyanophenyl)propanamide has a molecular weight of 313.79 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylamino]-N-(3-cyanophenyl)propanamide is sourced from PubChem (CID 109021937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).