N-acetyl-2-(2-cyanoethyl)-5-methoxybenzamide

C13H14N2O3 — CID 134849391

IUPACN-acetyl-2-(2-cyanoethyl)-5-methoxybenzamide
SMILESCOc1ccc(CCC#N)c(C(=O)NC(C)=O)c1
InChIInChI=1S/C13H14N2O3/c1-9(16)15-13(17)12-8-11(18-2)6-5-10(12)4-3-7-14/h5-6,8H,3-4H2,1-2H3,(H,15,16,17)
InChIKeyWYGUWKHJNGWXJP-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.43
Rot. Bonds4

About N-acetyl-2-(2-cyanoethyl)-5-methoxybenzamide

N-acetyl-2-(2-cyanoethyl)-5-methoxybenzamide (PubChem CID 134849391) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is N-acetyl-2-(2-cyanoethyl)-5-methoxybenzamide.

Molecular Properties

Compound NameN-acetyl-2-(2-cyanoethyl)-5-methoxybenzamide
PubChem CID134849391
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC NameN-acetyl-2-(2-cyanoethyl)-5-methoxybenzamide
SMILESCOc1ccc(CCC#N)c(C(=O)NC(C)=O)c1
InChIInChI=1S/C13H14N2O3/c1-9(16)15-13(17)12-8-11(18-2)6-5-10(12)4-3-7-14/h5-6,8H,3-4H2,1-2H3,(H,15,16,17)
InChIKeyWYGUWKHJNGWXJP-UHFFFAOYSA-N
XLogP1.43
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-hydroxy-5-methoxyphenyl)propanenitrile
CID 130773609
2-amino-N-(2-cyanoethyl)-5-methoxybenzamide
CID 115412506
3-[2-(difluoromethyl)-4-methoxyphenyl]propanenitrile
CID 118826042
N-(3-cyanopropyl)-2-hydroxy-5-methoxybenzamide
CID 62668483
N-(cyanomethyl)-2-(2,4-dimethoxyphenyl)acetamide
CID 96660716
N-acetyl-3-(2,4-dimethoxyphenyl)propanamide
CID 171779335
2-(2-acetyl-5-methoxyphenoxy)-N-(2-cyanoethyl)acetamide
CID 115280511
2-amino-N-(2-cyanoethyl)-5-methoxy-N-methylbenzamide
CID 54878508
methyl 2-ethyl-5-methoxybenzoate
CID 89096132
3-[4-(difluoromethoxy)-2-ethylphenyl]propanenitrile
CID 118818436
methyl 2-(2-cyano-4-methoxyphenyl)acetate
CID 67407512
3-(6-methoxy-1H-indol-3-yl)propanenitrile
CID 82491461

Frequently Asked Questions

What is the IUPAC name of N-acetyl-2-(2-cyanoethyl)-5-methoxybenzamide?
The IUPAC name of N-acetyl-2-(2-cyanoethyl)-5-methoxybenzamide (CID 134849391) is N-acetyl-2-(2-cyanoethyl)-5-methoxybenzamide.
What is the SMILES notation for N-acetyl-2-(2-cyanoethyl)-5-methoxybenzamide?
The canonical SMILES for N-acetyl-2-(2-cyanoethyl)-5-methoxybenzamide is COc1ccc(CCC#N)c(C(=O)NC(C)=O)c1.
What is the InChIKey of N-acetyl-2-(2-cyanoethyl)-5-methoxybenzamide?
The InChIKey is WYGUWKHJNGWXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-9(16)15-13(17)12-8-11(18-2)6-5-10(12)4-3-7-14/h5-6,8H,3-4H2,1-2H3,(H,15,16,17).
What are the key properties of N-acetyl-2-(2-cyanoethyl)-5-methoxybenzamide?
N-acetyl-2-(2-cyanoethyl)-5-methoxybenzamide has a molecular weight of 246.27 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-2-(2-cyanoethyl)-5-methoxybenzamide is sourced from PubChem (CID 134849391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).