N-[(3-chloro-4-methoxyphenyl)methyl]-2-cyano-N-methylacetamide

C12H13ClN2O2 — CID 82131783

IUPACN-[(3-chloro-4-methoxyphenyl)methyl]-2-cyano-N-methylacetamide
SMILESCOc1ccc(CN(C)C(=O)CC#N)cc1Cl
InChIInChI=1S/C12H13ClN2O2/c1-15(12(16)5-6-14)8-9-3-4-11(17-2)10(13)7-9/h3-4,7H,5,8H2,1-2H3
InChIKeyGCVWUEGYYMCXKB-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.22
Rot. Bonds4

About N-[(3-chloro-4-methoxyphenyl)methyl]-2-cyano-N-methylacetamide

N-[(3-chloro-4-methoxyphenyl)methyl]-2-cyano-N-methylacetamide (PubChem CID 82131783) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)methyl]-2-cyano-N-methylacetamide.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)methyl]-2-cyano-N-methylacetamide
PubChem CID82131783
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC NameN-[(3-chloro-4-methoxyphenyl)methyl]-2-cyano-N-methylacetamide
SMILESCOc1ccc(CN(C)C(=O)CC#N)cc1Cl
InChIInChI=1S/C12H13ClN2O2/c1-15(12(16)5-6-14)8-9-3-4-11(17-2)10(13)7-9/h3-4,7H,5,8H2,1-2H3
InChIKeyGCVWUEGYYMCXKB-UHFFFAOYSA-N
XLogP2.22
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chloro-4-ethoxyphenyl)methyl]-2-cyano-N-methylacetamide
CID 115173178
N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-2-cyano-N-methylacetamide
CID 115173174
3-amino-1-[(3-chloro-4-methoxyphenyl)methyl]-1-methylurea
CID 115192735
N-[(3-chloro-4-methoxyphenyl)methyl]-2-hydroxy-N-methylpropanamide
CID 115140765
methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoyl-methylamino]propanoate
CID 61031323
N-[(3,4-dichlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide
CID 112792441
2-[carboxymethyl-[(3-chloro-4-methoxyphenyl)methyl]amino]acetic acid
CID 65065887
1-(3-chloro-4-methoxyphenyl)-N-(chloromethyl)-N-methylmethanamine
CID 115263145
N-[(3,4-dimethoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 14117549
2-cyano-N-[(2,5-difluoro-4-methoxyphenyl)methyl]-N-methylacetamide
CID 115173225
N-[2-(3-chloro-4-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide
CID 115194050
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethylphenyl)-N-methylacetamide
CID 100741439

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-2-cyano-N-methylacetamide?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-2-cyano-N-methylacetamide (CID 82131783) is N-[(3-chloro-4-methoxyphenyl)methyl]-2-cyano-N-methylacetamide.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methyl]-2-cyano-N-methylacetamide?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methyl]-2-cyano-N-methylacetamide is COc1ccc(CN(C)C(=O)CC#N)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methyl]-2-cyano-N-methylacetamide?
The InChIKey is GCVWUEGYYMCXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-15(12(16)5-6-14)8-9-3-4-11(17-2)10(13)7-9/h3-4,7H,5,8H2,1-2H3.
What are the key properties of N-[(3-chloro-4-methoxyphenyl)methyl]-2-cyano-N-methylacetamide?
N-[(3-chloro-4-methoxyphenyl)methyl]-2-cyano-N-methylacetamide has a molecular weight of 252.70 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)methyl]-2-cyano-N-methylacetamide is sourced from PubChem (CID 82131783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).