2-[[1-[3-(2-chloro-6-fluorophenyl)propyl]azepan-4-yl]-methylamino]acetic acid

C18H26ClFN2O2 — CID 122043467

IUPAC2-[[1-[3-(2-chloro-6-fluorophenyl)propyl]azepan-4-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C1CCCN(CCCc2c(F)cccc2Cl)CC1
InChIInChI=1S/C18H26ClFN2O2/c1-21(13-18(23)24)14-5-3-10-22(12-9-14)11-4-6-15-16(19)7-2-8-17(15)20/h2,7-8,14H,3-6,9-13H2,1H3,(H,23,24)
InChIKeyXSFSTSAKVHGXCS-UHFFFAOYSA-N
MW356.87 g/mol
LogP3.28
Rot. Bonds7

About 2-[[1-[3-(2-chloro-6-fluorophenyl)propyl]azepan-4-yl]-methylamino]acetic acid

2-[[1-[3-(2-chloro-6-fluorophenyl)propyl]azepan-4-yl]-methylamino]acetic acid (PubChem CID 122043467) has the molecular formula C18H26ClFN2O2 and a molecular weight of 356.87 g/mol. Its IUPAC name is 2-[[1-[3-(2-chloro-6-fluorophenyl)propyl]azepan-4-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[3-(2-chloro-6-fluorophenyl)propyl]azepan-4-yl]-methylamino]acetic acid
PubChem CID122043467
Molecular FormulaC18H26ClFN2O2
Molecular Weight356.87 g/mol
Exact Mass356.17
IUPAC Name2-[[1-[3-(2-chloro-6-fluorophenyl)propyl]azepan-4-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C1CCCN(CCCc2c(F)cccc2Cl)CC1
InChIInChI=1S/C18H26ClFN2O2/c1-21(13-18(23)24)14-5-3-10-22(12-9-14)11-4-6-15-16(19)7-2-8-17(15)20/h2,7-8,14H,3-6,9-13H2,1H3,(H,23,24)
InChIKeyXSFSTSAKVHGXCS-UHFFFAOYSA-N
XLogP3.28
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.87
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[1-[3-(2-chloro-6-fluorophenyl)propyl]azepan-4-yl]-methylamino]acetic 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

2-[[1-[(5-chloro-2-fluorophenyl)methyl]azepan-4-yl]-methylamino]acetic acid
CID 122043538
[4-[3-(2-chloro-6-fluorophenyl)propyl-methylamino]piperidin-1-yl]-phenylmethanone
CID 166234702
2-[[1-[(4-chloro-2,6-dimethylphenyl)methyl]azepan-4-yl]-methylamino]acetic acid
CID 122043546
1-[3-(2-chloro-6-fluorophenyl)propyl]-1,4-diazepane
CID 95474151
2-[(1-ethylazepan-4-yl)-methylamino]acetic acid
CID 65077241
2-[[1-(2-benzylsulfanylethyl)azepan-4-yl]-methylamino]acetic acid
CID 122043489
1-[2-(2-chloro-6-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 154750840
3-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-methylamino]propan-1-ol
CID 111381510
2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 82548263
2-[[2-(2-chloro-6-fluorophenyl)acetyl]-cyclopropylamino]acetic acid
CID 54945915
N-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-methylcyclobutanecarboxamide
CID 171336100
2-[[1-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methyl]piperidin-4-yl]-methylamino]acetic acid
CID 122042846

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(2-chloro-6-fluorophenyl)propyl]azepan-4-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[1-[3-(2-chloro-6-fluorophenyl)propyl]azepan-4-yl]-methylamino]acetic acid (CID 122043467) is 2-[[1-[3-(2-chloro-6-fluorophenyl)propyl]azepan-4-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-[3-(2-chloro-6-fluorophenyl)propyl]azepan-4-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[1-[3-(2-chloro-6-fluorophenyl)propyl]azepan-4-yl]-methylamino]acetic acid is CN(CC(=O)O)C1CCCN(CCCc2c(F)cccc2Cl)CC1.
What is the InChIKey of 2-[[1-[3-(2-chloro-6-fluorophenyl)propyl]azepan-4-yl]-methylamino]acetic acid?
The InChIKey is XSFSTSAKVHGXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClFN2O2/c1-21(13-18(23)24)14-5-3-10-22(12-9-14)11-4-6-15-16(19)7-2-8-17(15)20/h2,7-8,14H,3-6,9-13H2,1H3,(H,23,24).
What are the key properties of 2-[[1-[3-(2-chloro-6-fluorophenyl)propyl]azepan-4-yl]-methylamino]acetic acid?
2-[[1-[3-(2-chloro-6-fluorophenyl)propyl]azepan-4-yl]-methylamino]acetic acid has a molecular weight of 356.87 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(2-chloro-6-fluorophenyl)propyl]azepan-4-yl]-methylamino]acetic acid is sourced from PubChem (CID 122043467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).