2-[(2-chlorophenyl)methylamino]-N-(4-cyanophenyl)propanamide

C17H16ClN3O — CID 4880888

IUPAC2-[(2-chlorophenyl)methylamino]-N-(4-cyanophenyl)propanamide
SMILESCC(NCc1ccccc1Cl)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C17H16ClN3O/c1-12(20-11-14-4-2-3-5-16(14)18)17(22)21-15-8-6-13(10-19)7-9-15/h2-9,12,20H,11H2,1H3,(H,21,22)
InChIKeyAVTORZDIURWEKS-UHFFFAOYSA-N
MW313.79 g/mol
LogP3.33
Rot. Bonds5

About 2-[(2-chlorophenyl)methylamino]-N-(4-cyanophenyl)propanamide

2-[(2-chlorophenyl)methylamino]-N-(4-cyanophenyl)propanamide (PubChem CID 4880888) has the molecular formula C17H16ClN3O and a molecular weight of 313.79 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylamino]-N-(4-cyanophenyl)propanamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylamino]-N-(4-cyanophenyl)propanamide
PubChem CID4880888
Molecular FormulaC17H16ClN3O
Molecular Weight313.79 g/mol
Exact Mass313.10
IUPAC Name2-[(2-chlorophenyl)methylamino]-N-(4-cyanophenyl)propanamide
SMILESCC(NCc1ccccc1Cl)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C17H16ClN3O/c1-12(20-11-14-4-2-3-5-16(14)18)17(22)21-15-8-6-13(10-19)7-9-15/h2-9,12,20H,11H2,1H3,(H,21,22)
InChIKeyAVTORZDIURWEKS-UHFFFAOYSA-N
XLogP3.33
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylamino]-N-(4-cyanophenyl)propanamide?
The IUPAC name of 2-[(2-chlorophenyl)methylamino]-N-(4-cyanophenyl)propanamide (CID 4880888) is 2-[(2-chlorophenyl)methylamino]-N-(4-cyanophenyl)propanamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methylamino]-N-(4-cyanophenyl)propanamide?
The canonical SMILES for 2-[(2-chlorophenyl)methylamino]-N-(4-cyanophenyl)propanamide is CC(NCc1ccccc1Cl)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of 2-[(2-chlorophenyl)methylamino]-N-(4-cyanophenyl)propanamide?
The InChIKey is AVTORZDIURWEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O/c1-12(20-11-14-4-2-3-5-16(14)18)17(22)21-15-8-6-13(10-19)7-9-15/h2-9,12,20H,11H2,1H3,(H,21,22).
What are the key properties of 2-[(2-chlorophenyl)methylamino]-N-(4-cyanophenyl)propanamide?
2-[(2-chlorophenyl)methylamino]-N-(4-cyanophenyl)propanamide has a molecular weight of 313.79 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylamino]-N-(4-cyanophenyl)propanamide is sourced from PubChem (CID 4880888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).