2-cyano-N-[(2,5-dimethoxy-4-methylphenyl)methyl]acetamide

C13H16N2O3 — CID 115173100

IUPAC2-cyano-N-[(2,5-dimethoxy-4-methylphenyl)methyl]acetamide
SMILESCOc1cc(CNC(=O)CC#N)c(OC)cc1C
InChIInChI=1S/C13H16N2O3/c1-9-6-12(18-3)10(7-11(9)17-2)8-15-13(16)4-5-14/h6-7H,4,8H2,1-3H3,(H,15,16)
InChIKeyYAIILAIHHHJYOD-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.54
Rot. Bonds5

About 2-cyano-N-[(2,5-dimethoxy-4-methylphenyl)methyl]acetamide

2-cyano-N-[(2,5-dimethoxy-4-methylphenyl)methyl]acetamide (PubChem CID 115173100) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-cyano-N-[(2,5-dimethoxy-4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[(2,5-dimethoxy-4-methylphenyl)methyl]acetamide
PubChem CID115173100
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-cyano-N-[(2,5-dimethoxy-4-methylphenyl)methyl]acetamide
SMILESCOc1cc(CNC(=O)CC#N)c(OC)cc1C
InChIInChI=1S/C13H16N2O3/c1-9-6-12(18-3)10(7-11(9)17-2)8-15-13(16)4-5-14/h6-7H,4,8H2,1-3H3,(H,15,16)
InChIKeyYAIILAIHHHJYOD-UHFFFAOYSA-N
XLogP1.54
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyano-N-[(4-methoxy-2,3,6-trimethylphenyl)methyl]acetamide
CID 115173142
N-[(2,5-dimethoxy-4-methylphenyl)methyl]-3,3-dimethylbutanamide
CID 110783154
N-[(2,5-dimethoxy-4-methylphenyl)methyl]carbamoyl chloride
CID 115194658
2-cyano-N-[(4-methoxy-2,3,5-trimethylphenyl)methyl]acetamide
CID 115173093
2-cyano-N-[(2,4-dimethoxy-3-methylphenyl)methyl]acetamide
CID 115173101
N-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-oxobutanamide
CID 115176376
1-cyano-N-[(4,5-dimethoxy-2-methylphenyl)methyl]formamide
CID 115172196
2-cyano-N-[(3-hydroxy-4-methoxyphenyl)methyl]acetamide
CID 20985064
2-amino-N-[(2,5-dimethoxy-4-methylphenyl)methyl]-3-hydroxypropanamide
CID 115179871
N-[(2,5-dimethoxy-4-methylphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110794272
2-cyano-N-[[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]phenyl]methyl]acetamide
CID 108923308
2-amino-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
CID 60672524

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(2,5-dimethoxy-4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-cyano-N-[(2,5-dimethoxy-4-methylphenyl)methyl]acetamide (CID 115173100) is 2-cyano-N-[(2,5-dimethoxy-4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-cyano-N-[(2,5-dimethoxy-4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-cyano-N-[(2,5-dimethoxy-4-methylphenyl)methyl]acetamide is COc1cc(CNC(=O)CC#N)c(OC)cc1C.
What is the InChIKey of 2-cyano-N-[(2,5-dimethoxy-4-methylphenyl)methyl]acetamide?
The InChIKey is YAIILAIHHHJYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9-6-12(18-3)10(7-11(9)17-2)8-15-13(16)4-5-14/h6-7H,4,8H2,1-3H3,(H,15,16).
What are the key properties of 2-cyano-N-[(2,5-dimethoxy-4-methylphenyl)methyl]acetamide?
2-cyano-N-[(2,5-dimethoxy-4-methylphenyl)methyl]acetamide has a molecular weight of 248.28 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(2,5-dimethoxy-4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 115173100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).