methyl 2-[[2-(2-chlorophenyl)azepane-1-carbonyl]amino]acetate

C16H21ClN2O3 — CID 50945778

IUPACmethyl 2-[[2-(2-chlorophenyl)azepane-1-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)N1CCCCCC1c1ccccc1Cl
InChIInChI=1S/C16H21ClN2O3/c1-22-15(20)11-18-16(21)19-10-6-2-3-9-14(19)12-7-4-5-8-13(12)17/h4-5,7-8,14H,2-3,6,9-11H2,1H3,(H,18,21)
InChIKeyCFWUCVBOAOSGSW-UHFFFAOYSA-N
MW324.81 g/mol
LogP3.14
Rot. Bonds3

About methyl 2-[[2-(2-chlorophenyl)azepane-1-carbonyl]amino]acetate

methyl 2-[[2-(2-chlorophenyl)azepane-1-carbonyl]amino]acetate (PubChem CID 50945778) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is methyl 2-[[2-(2-chlorophenyl)azepane-1-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-chlorophenyl)azepane-1-carbonyl]amino]acetate
PubChem CID50945778
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Namemethyl 2-[[2-(2-chlorophenyl)azepane-1-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)N1CCCCCC1c1ccccc1Cl
InChIInChI=1S/C16H21ClN2O3/c1-22-15(20)11-18-16(21)19-10-6-2-3-9-14(19)12-7-4-5-8-13(12)17/h4-5,7-8,14H,2-3,6,9-11H2,1H3,(H,18,21)
InChIKeyCFWUCVBOAOSGSW-UHFFFAOYSA-N
XLogP3.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-[[2-(2-chlorophenyl)azepane-1-carbonyl]amino]acetate 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 2-[[(2S)-2-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino]acetate
CID 94610145
methyl 2-[[2-(4-chlorophenyl)azepane-1-carbonyl]amino]acetate
CID 50947815
(2S)-N-benzyl-2-(2-chlorophenyl)azepane-1-carboxamide
CID 93076759
(2S)-2-(2-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide
CID 93076875
2-(2-chlorophenyl)-N-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 47330063
(2R)-2-(2-chlorophenyl)-N-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 94196270
1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-methoxyethanone
CID 53017065
(2S)-2-(2-chlorophenyl)-N-cyclopentylpyrrolidine-1-carboxamide
CID 51694860
ethyl 2-[1-[[(2S)-2-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate
CID 94081052
1-[2-(2-chlorophenyl)pyrrolidin-1-yl]butane-1,3-dione
CID 54876515
1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-(cyclopentylamino)ethanone
CID 60947722
2-(2-chlorophenyl)-N-[3-(methoxymethyl)phenyl]pyrrolidine-1-carboxamide
CID 87010464

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-chlorophenyl)azepane-1-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[2-(2-chlorophenyl)azepane-1-carbonyl]amino]acetate (CID 50945778) is methyl 2-[[2-(2-chlorophenyl)azepane-1-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-(2-chlorophenyl)azepane-1-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-(2-chlorophenyl)azepane-1-carbonyl]amino]acetate is COC(=O)CNC(=O)N1CCCCCC1c1ccccc1Cl.
What is the InChIKey of methyl 2-[[2-(2-chlorophenyl)azepane-1-carbonyl]amino]acetate?
The InChIKey is CFWUCVBOAOSGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c1-22-15(20)11-18-16(21)19-10-6-2-3-9-14(19)12-7-4-5-8-13(12)17/h4-5,7-8,14H,2-3,6,9-11H2,1H3,(H,18,21).
What are the key properties of methyl 2-[[2-(2-chlorophenyl)azepane-1-carbonyl]amino]acetate?
methyl 2-[[2-(2-chlorophenyl)azepane-1-carbonyl]amino]acetate has a molecular weight of 324.81 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-chlorophenyl)azepane-1-carbonyl]amino]acetate is sourced from PubChem (CID 50945778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).