N-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-cyanobenzamide

C17H15ClN2O2 — CID 110787591

IUPACN-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-cyanobenzamide
SMILESCOc1ccc(CCNC(=O)c2cccc(C#N)c2)cc1Cl
InChIInChI=1S/C17H15ClN2O2/c1-22-16-6-5-12(10-15(16)18)7-8-20-17(21)14-4-2-3-13(9-14)11-19/h2-6,9-10H,7-8H2,1H3,(H,20,21)
InChIKeyNIBDLKOZWQOOFM-UHFFFAOYSA-N
MW314.77 g/mol
LogP3.19
Rot. Bonds5

About N-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-cyanobenzamide

N-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-cyanobenzamide (PubChem CID 110787591) has the molecular formula C17H15ClN2O2 and a molecular weight of 314.77 g/mol. Its IUPAC name is N-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-cyanobenzamide.

Molecular Properties

Compound NameN-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-cyanobenzamide
PubChem CID110787591
Molecular FormulaC17H15ClN2O2
Molecular Weight314.77 g/mol
Exact Mass314.08
IUPAC NameN-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-cyanobenzamide
SMILESCOc1ccc(CCNC(=O)c2cccc(C#N)c2)cc1Cl
InChIInChI=1S/C17H15ClN2O2/c1-22-16-6-5-12(10-15(16)18)7-8-20-17(21)14-4-2-3-13(9-14)11-19/h2-6,9-10H,7-8H2,1H3,(H,20,21)
InChIKeyNIBDLKOZWQOOFM-UHFFFAOYSA-N
XLogP3.19
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyano-N-[2-(4-methoxy-3-methylphenyl)ethyl]benzamide
CID 110787410
N-[2-(3-chlorophenyl)ethyl]-3-cyanobenzamide
CID 31251030
3-cyano-N-(2-methoxyethyl)benzamide
CID 24698142
3-cyano-N-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]benzamide
CID 110791169
3-cyano-N-[2-(2-hydroxyphenyl)ethyl]benzamide
CID 110605229
N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-oxopropanamide
CID 115175874
3-N-(3-cyanophenyl)-1-N-[2-(2-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide
CID 109055476
3-cyano-N-(2-ethoxyethyl)benzamide
CID 43591437
3-chloro-4-methoxy-N-[3-(3-methylphenyl)propyl]benzamide
CID 84533270
3-[[(R)-(3-chloro-4-methoxyphenyl)methylsulfinyl]methyl]benzonitrile
CID 99795021
3-chloro-4-methoxy-N-[2-(4-propylphenoxy)ethyl]benzamide
CID 100563948
3-cyano-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]benzamide
CID 90613283

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-cyanobenzamide?
The IUPAC name of N-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-cyanobenzamide (CID 110787591) is N-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-cyanobenzamide.
What is the SMILES notation for N-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-cyanobenzamide?
The canonical SMILES for N-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-cyanobenzamide is COc1ccc(CCNC(=O)c2cccc(C#N)c2)cc1Cl.
What is the InChIKey of N-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-cyanobenzamide?
The InChIKey is NIBDLKOZWQOOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2/c1-22-16-6-5-12(10-15(16)18)7-8-20-17(21)14-4-2-3-13(9-14)11-19/h2-6,9-10H,7-8H2,1H3,(H,20,21).
What are the key properties of N-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-cyanobenzamide?
N-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-cyanobenzamide has a molecular weight of 314.77 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-cyanobenzamide is sourced from PubChem (CID 110787591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).