N-butyl-4-chloro-3-cyano-N-phenylbenzamide

C18H17ClN2O — CID 75444154

IUPACN-butyl-4-chloro-3-cyano-N-phenylbenzamide
SMILESCCCCN(C(=O)c1ccc(Cl)c(C#N)c1)c1ccccc1
InChIInChI=1S/C18H17ClN2O/c1-2-3-11-21(16-7-5-4-6-8-16)18(22)14-9-10-17(19)15(12-14)13-20/h4-10,12H,2-3,11H2,1H3
InChIKeyLCKXKQMGACJSQC-UHFFFAOYSA-N
MW312.80 g/mol
LogP4.66
Rot. Bonds5

About N-butyl-4-chloro-3-cyano-N-phenylbenzamide

N-butyl-4-chloro-3-cyano-N-phenylbenzamide (PubChem CID 75444154) has the molecular formula C18H17ClN2O and a molecular weight of 312.80 g/mol. Its IUPAC name is N-butyl-4-chloro-3-cyano-N-phenylbenzamide.

Molecular Properties

Compound NameN-butyl-4-chloro-3-cyano-N-phenylbenzamide
PubChem CID75444154
Molecular FormulaC18H17ClN2O
Molecular Weight312.80 g/mol
Exact Mass312.10
IUPAC NameN-butyl-4-chloro-3-cyano-N-phenylbenzamide
SMILESCCCCN(C(=O)c1ccc(Cl)c(C#N)c1)c1ccccc1
InChIInChI=1S/C18H17ClN2O/c1-2-3-11-21(16-7-5-4-6-8-16)18(22)14-9-10-17(19)15(12-14)13-20/h4-10,12H,2-3,11H2,1H3
InChIKeyLCKXKQMGACJSQC-UHFFFAOYSA-N
XLogP4.66
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-butyl-3-hydroxy-4-methyl-N-phenylbenzamide
CID 64585980
3-bromo-N-butyl-N-phenylbenzamide
CID 17256559
4-bromo-N-butyl-N-phenylbenzamide
CID 3934058
N-butyl-3-methyl-4-nitro-N-phenylbenzamide
CID 2987199
4-benzamido-N-butyl-N-phenylbenzamide
CID 17153379
N-butyl-5-hydroxy-N-phenylpyridine-3-carboxamide
CID 64586177
N-butyl-3-(methylsulfonylmethyl)-N-phenylbenzamide
CID 78811673
N-butyl-N-phenyl-3-(propanoylamino)benzamide
CID 17309767
4-[butyl-(4-methylbenzoyl)amino]benzoic acid
CID 20787968
N-butyl-4-[methyl(phenyl)sulfamoyl]-N-phenylbenzamide
CID 8839615
N-butyl-1-[(4-chlorophenyl)methyl]-6-oxo-N-phenylpyridine-3-carboxamide
CID 8671308
1-N-butyl-4-N-ethyl-1-N-methyl-4-N-phenylbenzene-1,4-dicarboxamide
CID 109048818

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-chloro-3-cyano-N-phenylbenzamide?
The IUPAC name of N-butyl-4-chloro-3-cyano-N-phenylbenzamide (CID 75444154) is N-butyl-4-chloro-3-cyano-N-phenylbenzamide.
What is the SMILES notation for N-butyl-4-chloro-3-cyano-N-phenylbenzamide?
The canonical SMILES for N-butyl-4-chloro-3-cyano-N-phenylbenzamide is CCCCN(C(=O)c1ccc(Cl)c(C#N)c1)c1ccccc1.
What is the InChIKey of N-butyl-4-chloro-3-cyano-N-phenylbenzamide?
The InChIKey is LCKXKQMGACJSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O/c1-2-3-11-21(16-7-5-4-6-8-16)18(22)14-9-10-17(19)15(12-14)13-20/h4-10,12H,2-3,11H2,1H3.
What are the key properties of N-butyl-4-chloro-3-cyano-N-phenylbenzamide?
N-butyl-4-chloro-3-cyano-N-phenylbenzamide has a molecular weight of 312.80 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-chloro-3-cyano-N-phenylbenzamide is sourced from PubChem (CID 75444154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).