2-chloro-N-(3-chloropropyl)-N-[cyano(phenyl)methyl]benzamide

C18H16Cl2N2O — CID 3774980

IUPAC2-chloro-N-(3-chloropropyl)-N-[cyano(phenyl)methyl]benzamide
SMILESN#CC(c1ccccc1)N(CCCCl)C(=O)c1ccccc1Cl
InChIInChI=1S/C18H16Cl2N2O/c19-11-6-12-22(17(13-21)14-7-2-1-3-8-14)18(23)15-9-4-5-10-16(15)20/h1-5,7-10,17H,6,11-12H2
InChIKeyHOONHOLCWUQDMM-UHFFFAOYSA-N
MW347.25 g/mol
LogP4.68
Rot. Bonds6

About 2-chloro-N-(3-chloropropyl)-N-[cyano(phenyl)methyl]benzamide

2-chloro-N-(3-chloropropyl)-N-[cyano(phenyl)methyl]benzamide (PubChem CID 3774980) has the molecular formula C18H16Cl2N2O and a molecular weight of 347.25 g/mol. Its IUPAC name is 2-chloro-N-(3-chloropropyl)-N-[cyano(phenyl)methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-(3-chloropropyl)-N-[cyano(phenyl)methyl]benzamide
PubChem CID3774980
Molecular FormulaC18H16Cl2N2O
Molecular Weight347.25 g/mol
Exact Mass346.06
IUPAC Name2-chloro-N-(3-chloropropyl)-N-[cyano(phenyl)methyl]benzamide
SMILESN#CC(c1ccccc1)N(CCCCl)C(=O)c1ccccc1Cl
InChIInChI=1S/C18H16Cl2N2O/c19-11-6-12-22(17(13-21)14-7-2-1-3-8-14)18(23)15-9-4-5-10-16(15)20/h1-5,7-10,17H,6,11-12H2
InChIKeyHOONHOLCWUQDMM-UHFFFAOYSA-N
XLogP4.68
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloropropyl)-2-fluoro-N-propan-2-ylbenzamide
CID 63390556
N-[cyano(phenyl)methyl]-N-[2-[[cyano(phenyl)methyl]-(4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide
CID 51351092
N-[cyano(phenyl)methyl]-2-fluoro-N-methylbenzamide
CID 82123298
2-chloro-N-(3-chloropropyl)-3-fluoro-N-propan-2-ylbenzamide
CID 81461932
2-chloro-N,N-bis(2-cyanoethyl)benzamide
CID 521802
N-(3-chloropropyl)-2-methoxy-N-propan-2-ylbenzamide
CID 63391141
2-chloro-N-(2-cyanoethyl)-N-[(1R)-1-cyclopropylethyl]benzamide
CID 95323356
(2R)-2-[bis(2-hydroxyethyl)amino]-2-phenylacetonitrile
CID 28764892
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-2-chloro-N-[(1R)-1-phenylethyl]benzamide
CID 118246932
N-benzyl-2-chloro-N-(2-cyanoethyl)benzamide
CID 43911621
2-chloro-N-(2-cyanoethyl)-N-(2-phenylethyl)benzamide
CID 54790334
2-chloro-N-(2-cyanoethyl)-N-cyclohexylbenzamide
CID 2807201

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-chloropropyl)-N-[cyano(phenyl)methyl]benzamide?
The IUPAC name of 2-chloro-N-(3-chloropropyl)-N-[cyano(phenyl)methyl]benzamide (CID 3774980) is 2-chloro-N-(3-chloropropyl)-N-[cyano(phenyl)methyl]benzamide.
What is the SMILES notation for 2-chloro-N-(3-chloropropyl)-N-[cyano(phenyl)methyl]benzamide?
The canonical SMILES for 2-chloro-N-(3-chloropropyl)-N-[cyano(phenyl)methyl]benzamide is N#CC(c1ccccc1)N(CCCCl)C(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-(3-chloropropyl)-N-[cyano(phenyl)methyl]benzamide?
The InChIKey is HOONHOLCWUQDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O/c19-11-6-12-22(17(13-21)14-7-2-1-3-8-14)18(23)15-9-4-5-10-16(15)20/h1-5,7-10,17H,6,11-12H2.
What are the key properties of 2-chloro-N-(3-chloropropyl)-N-[cyano(phenyl)methyl]benzamide?
2-chloro-N-(3-chloropropyl)-N-[cyano(phenyl)methyl]benzamide has a molecular weight of 347.25 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-chloropropyl)-N-[cyano(phenyl)methyl]benzamide is sourced from PubChem (CID 3774980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).