4-[2-(4-methoxyphenyl)azepan-1-yl]butanoic acid

C17H25NO3 — CID 119134501

IUPAC4-[2-(4-methoxyphenyl)azepan-1-yl]butanoic acid
SMILESCOc1ccc(C2CCCCCN2CCCC(=O)O)cc1
InChIInChI=1S/C17H25NO3/c1-21-15-10-8-14(9-11-15)16-6-3-2-4-12-18(16)13-5-7-17(19)20/h8-11,16H,2-7,12-13H2,1H3,(H,19,20)
InChIKeyLFKQRRMWVKAZKY-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.48
Rot. Bonds6

About 4-[2-(4-methoxyphenyl)azepan-1-yl]butanoic acid

4-[2-(4-methoxyphenyl)azepan-1-yl]butanoic acid (PubChem CID 119134501) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 4-[2-(4-methoxyphenyl)azepan-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-(4-methoxyphenyl)azepan-1-yl]butanoic acid
PubChem CID119134501
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name4-[2-(4-methoxyphenyl)azepan-1-yl]butanoic acid
SMILESCOc1ccc(C2CCCCCN2CCCC(=O)O)cc1
InChIInChI=1S/C17H25NO3/c1-21-15-10-8-14(9-11-15)16-6-3-2-4-12-18(16)13-5-7-17(19)20/h8-11,16H,2-7,12-13H2,1H3,(H,19,20)
InChIKeyLFKQRRMWVKAZKY-UHFFFAOYSA-N
XLogP3.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methoxyphenyl)-1-(4-methylsulfonylbutyl)azepane
CID 86779105
N-[3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propyl]methanesulfonamide
CID 52504509
5-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-oxopentanoic acid
CID 60953629
3-[(2S)-2-(3-methoxyphenyl)piperidin-1-yl]propanoic acid
CID 95716440
2-[2-[4-(4-methoxyphenoxy)phenyl]pyrrolidin-1-yl]acetic acid
CID 24845352
5-[2-(4-spiro[4.5]decan-8-yloxyphenyl)piperidin-1-yl]pentanoic acid
CID 90178310
3-[[2-(4-methoxyphenyl)azepane-1-carbonyl]amino]propanoic acid
CID 122019457
3-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]propanoic acid
CID 124688481
2-[2-(4-methoxyphenyl)azepan-1-yl]-N-pentan-3-ylacetamide
CID 18094941
4-[2-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]butanoic acid
CID 119135128
1-[2-(4-methoxyphenyl)azepan-1-yl]-4-(methylamino)butan-1-one
CID 119695939
4-[(2R)-2-(2,3-dimethylphenyl)piperidin-1-yl]butanoic acid
CID 124607931

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methoxyphenyl)azepan-1-yl]butanoic acid?
The IUPAC name of 4-[2-(4-methoxyphenyl)azepan-1-yl]butanoic acid (CID 119134501) is 4-[2-(4-methoxyphenyl)azepan-1-yl]butanoic acid.
What is the SMILES notation for 4-[2-(4-methoxyphenyl)azepan-1-yl]butanoic acid?
The canonical SMILES for 4-[2-(4-methoxyphenyl)azepan-1-yl]butanoic acid is COc1ccc(C2CCCCCN2CCCC(=O)O)cc1.
What is the InChIKey of 4-[2-(4-methoxyphenyl)azepan-1-yl]butanoic acid?
The InChIKey is LFKQRRMWVKAZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-21-15-10-8-14(9-11-15)16-6-3-2-4-12-18(16)13-5-7-17(19)20/h8-11,16H,2-7,12-13H2,1H3,(H,19,20).
What are the key properties of 4-[2-(4-methoxyphenyl)azepan-1-yl]butanoic acid?
4-[2-(4-methoxyphenyl)azepan-1-yl]butanoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxyphenyl)azepan-1-yl]butanoic acid is sourced from PubChem (CID 119134501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).