4-bromo-N-(3-chloropropyl)-N-[cyano(phenyl)methyl]benzamide

C18H16BrClN2O — CID 4267862

IUPAC4-bromo-N-(3-chloropropyl)-N-[cyano(phenyl)methyl]benzamide
SMILESN#CC(c1ccccc1)N(CCCCl)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H16BrClN2O/c19-16-9-7-15(8-10-16)18(23)22(12-4-11-20)17(13-21)14-5-2-1-3-6-14/h1-3,5-10,17H,4,11-12H2
InChIKeyVQQCWJOKBTWVIO-UHFFFAOYSA-N
MW391.70 g/mol
LogP4.79
Rot. Bonds6

About 4-bromo-N-(3-chloropropyl)-N-[cyano(phenyl)methyl]benzamide

4-bromo-N-(3-chloropropyl)-N-[cyano(phenyl)methyl]benzamide (PubChem CID 4267862) has the molecular formula C18H16BrClN2O and a molecular weight of 391.70 g/mol. Its IUPAC name is 4-bromo-N-(3-chloropropyl)-N-[cyano(phenyl)methyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-(3-chloropropyl)-N-[cyano(phenyl)methyl]benzamide
PubChem CID4267862
Molecular FormulaC18H16BrClN2O
Molecular Weight391.70 g/mol
Exact Mass390.01
IUPAC Name4-bromo-N-(3-chloropropyl)-N-[cyano(phenyl)methyl]benzamide
SMILESN#CC(c1ccccc1)N(CCCCl)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H16BrClN2O/c19-16-9-7-15(8-10-16)18(23)22(12-4-11-20)17(13-21)14-5-2-1-3-6-14/h1-3,5-10,17H,4,11-12H2
InChIKeyVQQCWJOKBTWVIO-UHFFFAOYSA-N
XLogP4.79
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.70
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-N-(3-chloropropyl)-N-[cyano(phenyl)methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-chloropropyl)-N-[cyano(phenyl)methyl]benzamide?
The IUPAC name of 4-bromo-N-(3-chloropropyl)-N-[cyano(phenyl)methyl]benzamide (CID 4267862) is 4-bromo-N-(3-chloropropyl)-N-[cyano(phenyl)methyl]benzamide.
What is the SMILES notation for 4-bromo-N-(3-chloropropyl)-N-[cyano(phenyl)methyl]benzamide?
The canonical SMILES for 4-bromo-N-(3-chloropropyl)-N-[cyano(phenyl)methyl]benzamide is N#CC(c1ccccc1)N(CCCCl)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-(3-chloropropyl)-N-[cyano(phenyl)methyl]benzamide?
The InChIKey is VQQCWJOKBTWVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClN2O/c19-16-9-7-15(8-10-16)18(23)22(12-4-11-20)17(13-21)14-5-2-1-3-6-14/h1-3,5-10,17H,4,11-12H2.
What are the key properties of 4-bromo-N-(3-chloropropyl)-N-[cyano(phenyl)methyl]benzamide?
4-bromo-N-(3-chloropropyl)-N-[cyano(phenyl)methyl]benzamide has a molecular weight of 391.70 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-chloropropyl)-N-[cyano(phenyl)methyl]benzamide is sourced from PubChem (CID 4267862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).