N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-2-cyano-N-methylacetamide

C13H15ClN2O2 — CID 115173174

IUPACN-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-2-cyano-N-methylacetamide
SMILESCOc1cc(C)c(Cl)cc1CN(C)C(=O)CC#N
InChIInChI=1S/C13H15ClN2O2/c1-9-6-12(18-3)10(7-11(9)14)8-16(2)13(17)4-5-15/h6-7H,4,8H2,1-3H3
InChIKeyWEBGAJWFZFPLRM-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.53
Rot. Bonds4

About N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-2-cyano-N-methylacetamide

N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-2-cyano-N-methylacetamide (PubChem CID 115173174) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-2-cyano-N-methylacetamide.

Molecular Properties

Compound NameN-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-2-cyano-N-methylacetamide
PubChem CID115173174
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC NameN-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-2-cyano-N-methylacetamide
SMILESCOc1cc(C)c(Cl)cc1CN(C)C(=O)CC#N
InChIInChI=1S/C13H15ClN2O2/c1-9-6-12(18-3)10(7-11(9)14)8-16(2)13(17)4-5-15/h6-7H,4,8H2,1-3H3
InChIKeyWEBGAJWFZFPLRM-UHFFFAOYSA-N
XLogP2.53
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-N-methylcarbamate
CID 115190631
N-[(3-chloro-4-methoxyphenyl)methyl]-2-cyano-N-methylacetamide
CID 82131783
3-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]propanenitrile
CID 115230970
2-cyano-N-[(2,4-dimethoxy-6-methylphenyl)methyl]-N-methylacetamide
CID 115173226
2-cyano-N-[(2,5-difluoro-4-methoxyphenyl)methyl]-N-methylacetamide
CID 115173225
4-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]butan-2-one
CID 115235800
2-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]-2-methylpropanenitrile
CID 115129437
2-cyano-N-methyl-N-[(2,3,5,6-tetramethylphenyl)methyl]acetamide
CID 115173165
N-[(2-methoxy-4,5-dimethylphenyl)methyl]-N-methyl-3-sulfanylpropanamide
CID 115167934
N-[(3-chloro-4-ethoxyphenyl)methyl]-2-cyano-N-methylacetamide
CID 115173178
2-cyano-N-(4-methoxy-2,3,6-trimethylphenyl)-N-methylacetamide
CID 115173052
1-[(2-methoxy-4,5-dimethylphenyl)methyl]-1-methylurea
CID 115168360

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-2-cyano-N-methylacetamide?
The IUPAC name of N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-2-cyano-N-methylacetamide (CID 115173174) is N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-2-cyano-N-methylacetamide.
What is the SMILES notation for N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-2-cyano-N-methylacetamide?
The canonical SMILES for N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-2-cyano-N-methylacetamide is COc1cc(C)c(Cl)cc1CN(C)C(=O)CC#N.
What is the InChIKey of N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-2-cyano-N-methylacetamide?
The InChIKey is WEBGAJWFZFPLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-9-6-12(18-3)10(7-11(9)14)8-16(2)13(17)4-5-15/h6-7H,4,8H2,1-3H3.
What are the key properties of N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-2-cyano-N-methylacetamide?
N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-2-cyano-N-methylacetamide has a molecular weight of 266.73 g/mol, XLogP of 2.53, 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-methoxy-4-methylphenyl)methyl]-2-cyano-N-methylacetamide is sourced from PubChem (CID 115173174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).