[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate

C17H13ClN2O3 — CID 8018219

IUPAC[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCC(=O)NCc2cccc(Cl)c2)cc1
InChIInChI=1S/C17H13ClN2O3/c18-15-3-1-2-13(8-15)10-20-16(21)11-23-17(22)14-6-4-12(9-19)5-7-14/h1-8H,10-11H2,(H,20,21)
InChIKeyCQNBOYVHXHWCPE-UHFFFAOYSA-N
MW328.76 g/mol
LogP2.68
Rot. Bonds5

About [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate

[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate (PubChem CID 8018219) has the molecular formula C17H13ClN2O3 and a molecular weight of 328.76 g/mol. Its IUPAC name is [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate
PubChem CID8018219
Molecular FormulaC17H13ClN2O3
Molecular Weight328.76 g/mol
Exact Mass328.06
IUPAC Name[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCC(=O)NCc2cccc(Cl)c2)cc1
InChIInChI=1S/C17H13ClN2O3/c18-15-3-1-2-13(8-15)10-20-16(21)11-23-17(22)14-6-4-12(9-19)5-7-14/h1-8H,10-11H2,(H,20,21)
InChIKeyCQNBOYVHXHWCPE-UHFFFAOYSA-N
XLogP2.68
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate 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-[(3-chlorophenyl)methylamino]-2-oxoethyl] benzoate
CID 7514858
N-[(3-chlorophenyl)methyl]-2-(4-cyanophenoxy)acetamide
CID 2710123
[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate
CID 46924921
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-nitrobenzoate
CID 7834709
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133481
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate
CID 2592336
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(diethylamino)benzoate
CID 7665195
[2-[(4-bromophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate
CID 71820622
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-phenoxybenzoate
CID 7700481
N-[(3-chlorophenyl)methyl]-2-(3-cyanophenoxy)acetamide
CID 7963971
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387076
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2431293

Frequently Asked Questions

What is the IUPAC name of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate?
The IUPAC name of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate (CID 8018219) is [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate?
The canonical SMILES for [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate is N#Cc1ccc(C(=O)OCC(=O)NCc2cccc(Cl)c2)cc1.
What is the InChIKey of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate?
The InChIKey is CQNBOYVHXHWCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3/c18-15-3-1-2-13(8-15)10-20-16(21)11-23-17(22)14-6-4-12(9-19)5-7-14/h1-8H,10-11H2,(H,20,21).
What are the key properties of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate?
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate has a molecular weight of 328.76 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate is sourced from PubChem (CID 8018219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).