3-(azepan-1-yl)-3-(2-methoxyphenyl)butanoic acid

C17H25NO3 — CID 64527131

IUPAC3-(azepan-1-yl)-3-(2-methoxyphenyl)butanoic acid
SMILESCOc1ccccc1C(C)(CC(=O)O)N1CCCCCC1
InChIInChI=1S/C17H25NO3/c1-17(13-16(19)20,18-11-7-3-4-8-12-18)14-9-5-6-10-15(14)21-2/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3,(H,19,20)
InChIKeyCALKFNSDVVIQFF-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.26
Rot. Bonds5

About 3-(azepan-1-yl)-3-(2-methoxyphenyl)butanoic acid

3-(azepan-1-yl)-3-(2-methoxyphenyl)butanoic acid (PubChem CID 64527131) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-(azepan-1-yl)-3-(2-methoxyphenyl)butanoic acid.

Molecular Properties

Compound Name3-(azepan-1-yl)-3-(2-methoxyphenyl)butanoic acid
PubChem CID64527131
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-(azepan-1-yl)-3-(2-methoxyphenyl)butanoic acid
SMILESCOc1ccccc1C(C)(CC(=O)O)N1CCCCCC1
InChIInChI=1S/C17H25NO3/c1-17(13-16(19)20,18-11-7-3-4-8-12-18)14-9-5-6-10-15(14)21-2/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3,(H,19,20)
InChIKeyCALKFNSDVVIQFF-UHFFFAOYSA-N
XLogP3.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-3-(2-methoxyphenyl)butanoic acid?
The IUPAC name of 3-(azepan-1-yl)-3-(2-methoxyphenyl)butanoic acid (CID 64527131) is 3-(azepan-1-yl)-3-(2-methoxyphenyl)butanoic acid.
What is the SMILES notation for 3-(azepan-1-yl)-3-(2-methoxyphenyl)butanoic acid?
The canonical SMILES for 3-(azepan-1-yl)-3-(2-methoxyphenyl)butanoic acid is COc1ccccc1C(C)(CC(=O)O)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)-3-(2-methoxyphenyl)butanoic acid?
The InChIKey is CALKFNSDVVIQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-17(13-16(19)20,18-11-7-3-4-8-12-18)14-9-5-6-10-15(14)21-2/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3,(H,19,20).
What are the key properties of 3-(azepan-1-yl)-3-(2-methoxyphenyl)butanoic acid?
3-(azepan-1-yl)-3-(2-methoxyphenyl)butanoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-3-(2-methoxyphenyl)butanoic acid is sourced from PubChem (CID 64527131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).