[2-(azepan-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate

C15H19ClN2O3 — CID 2432654

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCC(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C15H19ClN2O3/c16-12-6-5-11(9-13(12)17)15(20)21-10-14(19)18-7-3-1-2-4-8-18/h5-6,9H,1-4,7-8,10,17H2
InChIKeyVNDXKXRIWHKTTK-UHFFFAOYSA-N
MW310.78 g/mol
LogP2.48
Rot. Bonds3

About [2-(azepan-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate

[2-(azepan-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate (PubChem CID 2432654) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate
PubChem CID2432654
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCC(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C15H19ClN2O3/c16-12-6-5-11(9-13(12)17)15(20)21-10-14(19)18-7-3-1-2-4-8-18/h5-6,9H,1-4,7-8,10,17H2
InChIKeyVNDXKXRIWHKTTK-UHFFFAOYSA-N
XLogP2.48
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [2-(azepan-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate 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-oxo-2-piperidin-1-ylethyl) 4-amino-3-chlorobenzoate
CID 78997712
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7968028
(2-oxo-2-piperidin-1-ylethyl) 3-amino-4,5-dichlorobenzoate
CID 61322937
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-amino-4-chlorobenzoate
CID 9078959
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-amino-4-chlorobenzoate
CID 2630465
[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 3-amino-4-chlorobenzoate
CID 8509538
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571742
(2-oxo-2-pyrrolidin-1-ylethyl) 3-amino-4-(dimethylamino)benzoate
CID 61323137
(2-oxo-2-pyrrolidin-1-ylethyl) 2-chloropyridine-4-carboxylate
CID 23773721
3-amino-4-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 112687673
[2-(azepan-1-yl)-2-oxoethyl] 2,6-dichlorobenzoate
CID 4132408
[2-(azepan-1-yl)-2-oxoethyl] benzoate
CID 2357110

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate (CID 2432654) is [2-(azepan-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate is Nc1cc(C(=O)OCC(=O)N2CCCCCC2)ccc1Cl.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate?
The InChIKey is VNDXKXRIWHKTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c16-12-6-5-11(9-13(12)17)15(20)21-10-14(19)18-7-3-1-2-4-8-18/h5-6,9H,1-4,7-8,10,17H2.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate?
[2-(azepan-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate has a molecular weight of 310.78 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 2432654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).