2-(azepan-1-yl)-3-(2-chlorophenyl)-2-methylpropanoic acid

C16H22ClNO2 — CID 84746800

IUPAC2-(azepan-1-yl)-3-(2-chlorophenyl)-2-methylpropanoic acid
SMILESCC(Cc1ccccc1Cl)(C(=O)O)N1CCCCCC1
InChIInChI=1S/C16H22ClNO2/c1-16(15(19)20,18-10-6-2-3-7-11-18)12-13-8-4-5-9-14(13)17/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,19,20)
InChIKeyCWEDQPIHIYIWEA-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.60
Rot. Bonds4

About 2-(azepan-1-yl)-3-(2-chlorophenyl)-2-methylpropanoic acid

2-(azepan-1-yl)-3-(2-chlorophenyl)-2-methylpropanoic acid (PubChem CID 84746800) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 2-(azepan-1-yl)-3-(2-chlorophenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(azepan-1-yl)-3-(2-chlorophenyl)-2-methylpropanoic acid
PubChem CID84746800
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name2-(azepan-1-yl)-3-(2-chlorophenyl)-2-methylpropanoic acid
SMILESCC(Cc1ccccc1Cl)(C(=O)O)N1CCCCCC1
InChIInChI=1S/C16H22ClNO2/c1-16(15(19)20,18-10-6-2-3-7-11-18)12-13-8-4-5-9-14(13)17/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,19,20)
InChIKeyCWEDQPIHIYIWEA-UHFFFAOYSA-N
XLogP3.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(azepan-1-yl)-3-(2-chlorophenyl)-2-methylpropanoic acid 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

3-(2-chlorophenyl)-2-methyl-2-(3-methylpiperidin-1-yl)propanoic acid
CID 84752355
1-(2-chlorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one
CID 79068763
2-(azepan-1-yl)-1-(2-chlorophenyl)propan-2-amine
CID 84752536
2-(azetidin-1-yl)-3-(2-chlorophenyl)-2-methylpropan-1-amine
CID 84727871
4-(4-hydroxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutanoic acid
CID 43803460
2-[(2-chlorophenyl)methyl]-2-fluoropropanedioic acid
CID 122239702
2-methyl-3-phenyl-2-piperazin-1-ylpropanoic acid
CID 82239792
1-(2-chloro-5-fluorophenyl)-2-methyl-2-piperidin-1-ylbutan-1-one
CID 105394302
1-(2,3-dichlorophenyl)-2-pyrrolidin-1-ylpropan-2-amine
CID 84747889
1-(3-chloro-2-fluorophenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one
CID 102857236
1-(3-chloro-4-fluorophenyl)-3-methyl-3-piperidin-1-ylpentan-2-one
CID 103039428
2-(azepan-1-yl)-3-methoxy-2-methylpropanoic acid
CID 62535285

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-3-(2-chlorophenyl)-2-methylpropanoic acid?
The IUPAC name of 2-(azepan-1-yl)-3-(2-chlorophenyl)-2-methylpropanoic acid (CID 84746800) is 2-(azepan-1-yl)-3-(2-chlorophenyl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(azepan-1-yl)-3-(2-chlorophenyl)-2-methylpropanoic acid?
The canonical SMILES for 2-(azepan-1-yl)-3-(2-chlorophenyl)-2-methylpropanoic acid is CC(Cc1ccccc1Cl)(C(=O)O)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-3-(2-chlorophenyl)-2-methylpropanoic acid?
The InChIKey is CWEDQPIHIYIWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-16(15(19)20,18-10-6-2-3-7-11-18)12-13-8-4-5-9-14(13)17/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,19,20).
What are the key properties of 2-(azepan-1-yl)-3-(2-chlorophenyl)-2-methylpropanoic acid?
2-(azepan-1-yl)-3-(2-chlorophenyl)-2-methylpropanoic acid has a molecular weight of 295.81 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-3-(2-chlorophenyl)-2-methylpropanoic acid is sourced from PubChem (CID 84746800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).