N-[(5-chloro-2-methoxyphenyl)methyl]-3-cyano-N-methylbenzamide

C17H15ClN2O2 — CID 30857850

IUPACN-[(5-chloro-2-methoxyphenyl)methyl]-3-cyano-N-methylbenzamide
SMILESCOc1ccc(Cl)cc1CN(C)C(=O)c1cccc(C#N)c1
InChIInChI=1S/C17H15ClN2O2/c1-20(11-14-9-15(18)6-7-16(14)22-2)17(21)13-5-3-4-12(8-13)10-19/h3-9H,11H2,1-2H3
InChIKeyOIZSIVZMWKEJNA-UHFFFAOYSA-N
MW314.77 g/mol
LogP3.49
Rot. Bonds4

About N-[(5-chloro-2-methoxyphenyl)methyl]-3-cyano-N-methylbenzamide

N-[(5-chloro-2-methoxyphenyl)methyl]-3-cyano-N-methylbenzamide (PubChem CID 30857850) has the molecular formula C17H15ClN2O2 and a molecular weight of 314.77 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxyphenyl)methyl]-3-cyano-N-methylbenzamide.

Molecular Properties

Compound NameN-[(5-chloro-2-methoxyphenyl)methyl]-3-cyano-N-methylbenzamide
PubChem CID30857850
Molecular FormulaC17H15ClN2O2
Molecular Weight314.77 g/mol
Exact Mass314.08
IUPAC NameN-[(5-chloro-2-methoxyphenyl)methyl]-3-cyano-N-methylbenzamide
SMILESCOc1ccc(Cl)cc1CN(C)C(=O)c1cccc(C#N)c1
InChIInChI=1S/C17H15ClN2O2/c1-20(11-14-9-15(18)6-7-16(14)22-2)17(21)13-5-3-4-12(8-13)10-19/h3-9H,11H2,1-2H3
InChIKeyOIZSIVZMWKEJNA-UHFFFAOYSA-N
XLogP3.49
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-chloro-2-methoxyphenyl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 9182620
N-[(2-bromophenyl)methyl]-3-cyano-N-methylbenzamide
CID 34867585
N-[(5-chloro-2-methoxyphenyl)methyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylbenzamide
CID 55415973
3-cyano-N-[3-(3,4-dimethoxyphenyl)propyl]-N-methylbenzamide
CID 38713614
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3,5-dinitrobenzamide
CID 26726400
N-[(5-chloro-2-methoxyphenyl)methyl]-N,2,3-trimethylbenzamide
CID 32760905
3-chloro-N-[2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]benzamide
CID 41437401
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-4-(methylsulfonylmethyl)benzamide
CID 9183059
4-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-(methylsulfamoyl)benzamide
CID 9182996
3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-5-ethoxy-4-hydroxy-N-methylbenzamide
CID 112798057
N-(2-chloropropyl)-3-cyano-N-methylbenzamide
CID 63393862
4-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitrobenzamide
CID 41283301

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-3-cyano-N-methylbenzamide?
The IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-3-cyano-N-methylbenzamide (CID 30857850) is N-[(5-chloro-2-methoxyphenyl)methyl]-3-cyano-N-methylbenzamide.
What is the SMILES notation for N-[(5-chloro-2-methoxyphenyl)methyl]-3-cyano-N-methylbenzamide?
The canonical SMILES for N-[(5-chloro-2-methoxyphenyl)methyl]-3-cyano-N-methylbenzamide is COc1ccc(Cl)cc1CN(C)C(=O)c1cccc(C#N)c1.
What is the InChIKey of N-[(5-chloro-2-methoxyphenyl)methyl]-3-cyano-N-methylbenzamide?
The InChIKey is OIZSIVZMWKEJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2/c1-20(11-14-9-15(18)6-7-16(14)22-2)17(21)13-5-3-4-12(8-13)10-19/h3-9H,11H2,1-2H3.
What are the key properties of N-[(5-chloro-2-methoxyphenyl)methyl]-3-cyano-N-methylbenzamide?
N-[(5-chloro-2-methoxyphenyl)methyl]-3-cyano-N-methylbenzamide has a molecular weight of 314.77 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methoxyphenyl)methyl]-3-cyano-N-methylbenzamide is sourced from PubChem (CID 30857850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).