[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-acetamidobenzoate

C15H17N3O4 — CID 7654148

IUPAC[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCC(=O)N(C)CCC#N)cc1
InChIInChI=1S/C15H17N3O4/c1-11(19)17-13-6-4-12(5-7-13)15(21)22-10-14(20)18(2)9-3-8-16/h4-7H,3,9-10H2,1-2H3,(H,17,19)
InChIKeyIAEIEBQXKSVRRX-UHFFFAOYSA-N
MW303.32 g/mol
LogP1.17
Rot. Bonds6

About [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-acetamidobenzoate

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-acetamidobenzoate (PubChem CID 7654148) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-acetamidobenzoate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-acetamidobenzoate
PubChem CID7654148
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCC(=O)N(C)CCC#N)cc1
InChIInChI=1S/C15H17N3O4/c1-11(19)17-13-6-4-12(5-7-13)15(21)22-10-14(20)18(2)9-3-8-16/h4-7H,3,9-10H2,1-2H3,(H,17,19)
InChIKeyIAEIEBQXKSVRRX-UHFFFAOYSA-N
XLogP1.17
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-acetamidobenzoate 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

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate
CID 8018342
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 7861849
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4-acetamidobenzoate
CID 7654123
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 4-acetamidobenzoate
CID 2640604
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7828073
cyanomethyl 4-acetamidobenzoate
CID 2397740
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-acetamidobenzoate
CID 9015926
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823635
[2-(4-acetamidoanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654344
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7940141
4-[[2-cyanoethyl(methyl)carbamoyl]amino]benzoic acid
CID 61184181
2-(2-acetamidophenoxy)-N-(2-cyanoethyl)-N-methylacetamide
CID 43384578

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-acetamidobenzoate?
The IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-acetamidobenzoate (CID 7654148) is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-acetamidobenzoate.
What is the SMILES notation for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-acetamidobenzoate?
The canonical SMILES for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-acetamidobenzoate is CC(=O)Nc1ccc(C(=O)OCC(=O)N(C)CCC#N)cc1.
What is the InChIKey of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-acetamidobenzoate?
The InChIKey is IAEIEBQXKSVRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-11(19)17-13-6-4-12(5-7-13)15(21)22-10-14(20)18(2)9-3-8-16/h4-7H,3,9-10H2,1-2H3,(H,17,19).
What are the key properties of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-acetamidobenzoate?
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-acetamidobenzoate has a molecular weight of 303.32 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-acetamidobenzoate is sourced from PubChem (CID 7654148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).