2-(azepan-1-yl)-2-(4-ethylphenyl)butanoic acid

C18H27NO2 — CID 61058194

IUPAC2-(azepan-1-yl)-2-(4-ethylphenyl)butanoic acid
SMILESCCc1ccc(C(CC)(C(=O)O)N2CCCCCC2)cc1
InChIInChI=1S/C18H27NO2/c1-3-15-9-11-16(12-10-15)18(4-2,17(20)21)19-13-7-5-6-8-14-19/h9-12H,3-8,13-14H2,1-2H3,(H,20,21)
InChIKeyYOSQBQZXPYUAOQ-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.81
Rot. Bonds5

About 2-(azepan-1-yl)-2-(4-ethylphenyl)butanoic acid

2-(azepan-1-yl)-2-(4-ethylphenyl)butanoic acid (PubChem CID 61058194) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2-(4-ethylphenyl)butanoic acid.

Molecular Properties

Compound Name2-(azepan-1-yl)-2-(4-ethylphenyl)butanoic acid
PubChem CID61058194
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name2-(azepan-1-yl)-2-(4-ethylphenyl)butanoic acid
SMILESCCc1ccc(C(CC)(C(=O)O)N2CCCCCC2)cc1
InChIInChI=1S/C18H27NO2/c1-3-15-9-11-16(12-10-15)18(4-2,17(20)21)19-13-7-5-6-8-14-19/h9-12H,3-8,13-14H2,1-2H3,(H,20,21)
InChIKeyYOSQBQZXPYUAOQ-UHFFFAOYSA-N
XLogP3.81
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-2-(4-ethylphenyl)butanoic acid?
The IUPAC name of 2-(azepan-1-yl)-2-(4-ethylphenyl)butanoic acid (CID 61058194) is 2-(azepan-1-yl)-2-(4-ethylphenyl)butanoic acid.
What is the SMILES notation for 2-(azepan-1-yl)-2-(4-ethylphenyl)butanoic acid?
The canonical SMILES for 2-(azepan-1-yl)-2-(4-ethylphenyl)butanoic acid is CCc1ccc(C(CC)(C(=O)O)N2CCCCCC2)cc1.
What is the InChIKey of 2-(azepan-1-yl)-2-(4-ethylphenyl)butanoic acid?
The InChIKey is YOSQBQZXPYUAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-3-15-9-11-16(12-10-15)18(4-2,17(20)21)19-13-7-5-6-8-14-19/h9-12H,3-8,13-14H2,1-2H3,(H,20,21).
What are the key properties of 2-(azepan-1-yl)-2-(4-ethylphenyl)butanoic acid?
2-(azepan-1-yl)-2-(4-ethylphenyl)butanoic acid has a molecular weight of 289.42 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-2-(4-ethylphenyl)butanoic acid is sourced from PubChem (CID 61058194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).