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

C13H15ClN2O2 — CID 115173178

IUPACN-[(3-chloro-4-ethoxyphenyl)methyl]-2-cyano-N-methylacetamide
SMILESCCOc1ccc(CN(C)C(=O)CC#N)cc1Cl
InChIInChI=1S/C13H15ClN2O2/c1-3-18-12-5-4-10(8-11(12)14)9-16(2)13(17)6-7-15/h4-5,8H,3,6,9H2,1-2H3
InChIKeyRLFIAZYEYXZECX-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.61
Rot. Bonds5

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

N-[(3-chloro-4-ethoxyphenyl)methyl]-2-cyano-N-methylacetamide (PubChem CID 115173178) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is N-[(3-chloro-4-ethoxyphenyl)methyl]-2-cyano-N-methylacetamide.

Molecular Properties

Compound NameN-[(3-chloro-4-ethoxyphenyl)methyl]-2-cyano-N-methylacetamide
PubChem CID115173178
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC NameN-[(3-chloro-4-ethoxyphenyl)methyl]-2-cyano-N-methylacetamide
SMILESCCOc1ccc(CN(C)C(=O)CC#N)cc1Cl
InChIInChI=1S/C13H15ClN2O2/c1-3-18-12-5-4-10(8-11(12)14)9-16(2)13(17)6-7-15/h4-5,8H,3,6,9H2,1-2H3
InChIKeyRLFIAZYEYXZECX-UHFFFAOYSA-N
XLogP2.61
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chloro-4-methoxyphenyl)methyl]-2-cyano-N-methylacetamide
CID 82131783
1-[(3-chloro-4-ethoxyphenyl)methyl]-1,3-dimethylurea
CID 115169236
2-(3-chloro-4-ethoxyphenyl)-N-methylacetohydrazide
CID 116844806
N'-[(3-chloro-4-ethoxyphenyl)methyl]-N'-methylethane-1,2-diamine
CID 98784191
N-[(3-chloro-4-ethoxyphenyl)methyl]-1-cyanoformamide
CID 115172175
1-[2-(3-chloro-4-ethoxyphenyl)ethyl]-1-methylurea
CID 115168646
N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-2-cyano-N-methylacetamide
CID 115173174
N-[(4-cyanophenyl)methyl]-3,4-diethoxy-N-methylbenzamide
CID 39858958
N-(3H-benzimidazol-5-ylmethyl)-2-cyano-N-methylacetamide
CID 115173212
3-(3-chloro-4-ethoxyphenyl)propanoic acid
CID 82052851
N-[(3-chloro-4-ethoxyphenyl)methyl]carbamoyl chloride
CID 115194640
2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]-2-oxoacetic acid
CID 115141390

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-ethoxyphenyl)methyl]-2-cyano-N-methylacetamide?
The IUPAC name of N-[(3-chloro-4-ethoxyphenyl)methyl]-2-cyano-N-methylacetamide (CID 115173178) is N-[(3-chloro-4-ethoxyphenyl)methyl]-2-cyano-N-methylacetamide.
What is the SMILES notation for N-[(3-chloro-4-ethoxyphenyl)methyl]-2-cyano-N-methylacetamide?
The canonical SMILES for N-[(3-chloro-4-ethoxyphenyl)methyl]-2-cyano-N-methylacetamide is CCOc1ccc(CN(C)C(=O)CC#N)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-ethoxyphenyl)methyl]-2-cyano-N-methylacetamide?
The InChIKey is RLFIAZYEYXZECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-3-18-12-5-4-10(8-11(12)14)9-16(2)13(17)6-7-15/h4-5,8H,3,6,9H2,1-2H3.
What are the key properties of N-[(3-chloro-4-ethoxyphenyl)methyl]-2-cyano-N-methylacetamide?
N-[(3-chloro-4-ethoxyphenyl)methyl]-2-cyano-N-methylacetamide has a molecular weight of 266.73 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-ethoxyphenyl)methyl]-2-cyano-N-methylacetamide is sourced from PubChem (CID 115173178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).