ethyl 4-[(2-cyanoacetyl)amino]-3-methylbenzoate

C13H14N2O3 — CID 83303062

IUPACethyl 4-[(2-cyanoacetyl)amino]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC#N)c(C)c1
InChIInChI=1S/C13H14N2O3/c1-3-18-13(17)10-4-5-11(9(2)8-10)15-12(16)6-7-14/h4-5,8H,3,6H2,1-2H3,(H,15,16)
InChIKeyOKHKLUCWUAXINW-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.02
Rot. Bonds4

About ethyl 4-[(2-cyanoacetyl)amino]-3-methylbenzoate

ethyl 4-[(2-cyanoacetyl)amino]-3-methylbenzoate (PubChem CID 83303062) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is ethyl 4-[(2-cyanoacetyl)amino]-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-[(2-cyanoacetyl)amino]-3-methylbenzoate
PubChem CID83303062
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Nameethyl 4-[(2-cyanoacetyl)amino]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC#N)c(C)c1
InChIInChI=1S/C13H14N2O3/c1-3-18-13(17)10-4-5-11(9(2)8-10)15-12(16)6-7-14/h4-5,8H,3,6H2,1-2H3,(H,15,16)
InChIKeyOKHKLUCWUAXINW-UHFFFAOYSA-N
XLogP2.02
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 ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[(2-cyanoacetyl)amino]-3-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[2-(4-ethylphenyl)acetyl]amino]-3-methylbenzoate
CID 100658596
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808353
ethyl 4-(2,2-dimethylpropanoylamino)-3-methylbenzoate
CID 99771150
2-cyano-N-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 168521757
ethyl 4-[[2-(4-methoxy-3-methylphenyl)acetyl]amino]-3-methylbenzoate
CID 100608391
ethyl 4-[3-(4-fluorophenyl)propanoylamino]-3-methylbenzoate
CID 100648056
N-[4-[(2-cyanoacetyl)amino]-2-methylphenyl]butanamide
CID 168522119
ethyl 4-[3-(4-methoxyphenyl)propanoylamino]-3-methylbenzoate
CID 100591736
4-[(2-cyanoacetyl)amino]-3-methylbenzenesulfonic acid
CID 168524082
methyl 3-chloro-4-[(2-cyanoacetyl)amino]benzoate
CID 83311952
ethyl 3-bromo-4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
CID 43623865
2-[(2-cyanoacetyl)amino]-5-methoxycarbonylbenzoic acid
CID 168523826

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-cyanoacetyl)amino]-3-methylbenzoate?
The IUPAC name of ethyl 4-[(2-cyanoacetyl)amino]-3-methylbenzoate (CID 83303062) is ethyl 4-[(2-cyanoacetyl)amino]-3-methylbenzoate.
What is the SMILES notation for ethyl 4-[(2-cyanoacetyl)amino]-3-methylbenzoate?
The canonical SMILES for ethyl 4-[(2-cyanoacetyl)amino]-3-methylbenzoate is CCOC(=O)c1ccc(NC(=O)CC#N)c(C)c1.
What is the InChIKey of ethyl 4-[(2-cyanoacetyl)amino]-3-methylbenzoate?
The InChIKey is OKHKLUCWUAXINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-3-18-13(17)10-4-5-11(9(2)8-10)15-12(16)6-7-14/h4-5,8H,3,6H2,1-2H3,(H,15,16).
What are the key properties of ethyl 4-[(2-cyanoacetyl)amino]-3-methylbenzoate?
ethyl 4-[(2-cyanoacetyl)amino]-3-methylbenzoate has a molecular weight of 246.27 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-cyanoacetyl)amino]-3-methylbenzoate is sourced from PubChem (CID 83303062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).