[2-(azepan-1-yl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate

C16H21ClN2O4 — CID 4828916

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCC(=O)N1CCCCCC1
InChIInChI=1S/C16H21ClN2O4/c1-22-14-9-13(18)12(17)8-11(14)16(21)23-10-15(20)19-6-4-2-3-5-7-19/h8-9H,2-7,10,18H2,1H3
InChIKeyWHKWNWLQCNHYAJ-UHFFFAOYSA-N
MW340.81 g/mol
LogP2.49
Rot. Bonds4

About [2-(azepan-1-yl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate

[2-(azepan-1-yl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate (PubChem CID 4828916) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
PubChem CID4828916
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCC(=O)N1CCCCCC1
InChIInChI=1S/C16H21ClN2O4/c1-22-14-9-13(18)12(17)8-11(14)16(21)23-10-15(20)19-6-4-2-3-5-7-19/h8-9H,2-7,10,18H2,1H3
InChIKeyWHKWNWLQCNHYAJ-UHFFFAOYSA-N
XLogP2.49
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(azepan-1-yl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate 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-pyrrolidin-1-ylethyl) 4-amino-5-chloro-2-methoxybenzoate
CID 2371999
(4-amino-5-chloro-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 110465007
[1-(azepan-1-yl)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate
CID 18091015
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2566537
(2-oxo-2-piperidin-1-ylethyl) 4-amino-3-chlorobenzoate
CID 78997712
[2-(azepan-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2432654
[2-(azepan-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate
CID 23791825
[2-(4-chlorophenyl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2584162
(2-oxo-2-piperidin-1-ylethyl) 3-amino-4,5-dichlorobenzoate
CID 61322937
(2-oxo-2-pyrrolidin-1-ylethyl) 2-amino-6-methoxybenzoate
CID 81414208
(4-amino-5-chloro-2-methoxyphenyl)-(2-azaspiro[5.5]undecan-2-yl)methanone
CID 119784783
1-[2-(4-amino-5-chloro-2-methoxybenzoyl)oxyethyl]piperidine-4-carboxylic acid
CID 11696133

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate (CID 4828916) is [2-(azepan-1-yl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate is COc1cc(N)c(Cl)cc1C(=O)OCC(=O)N1CCCCCC1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?
The InChIKey is WHKWNWLQCNHYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O4/c1-22-14-9-13(18)12(17)8-11(14)16(21)23-10-15(20)19-6-4-2-3-5-7-19/h8-9H,2-7,10,18H2,1H3.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?
[2-(azepan-1-yl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate has a molecular weight of 340.81 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 4828916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).