3-(azepan-1-yl)-3-methyl-5-phenylpentanoic acid

C18H27NO2 — CID 64528496

IUPAC3-(azepan-1-yl)-3-methyl-5-phenylpentanoic acid
SMILESCC(CCc1ccccc1)(CC(=O)O)N1CCCCCC1
InChIInChI=1S/C18H27NO2/c1-18(15-17(20)21,19-13-7-2-3-8-14-19)12-11-16-9-5-4-6-10-16/h4-6,9-10H,2-3,7-8,11-15H2,1H3,(H,20,21)
InChIKeyBTQFCOXVAUVNGE-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.73
Rot. Bonds6

About 3-(azepan-1-yl)-3-methyl-5-phenylpentanoic acid

3-(azepan-1-yl)-3-methyl-5-phenylpentanoic acid (PubChem CID 64528496) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 3-(azepan-1-yl)-3-methyl-5-phenylpentanoic acid.

Molecular Properties

Compound Name3-(azepan-1-yl)-3-methyl-5-phenylpentanoic acid
PubChem CID64528496
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name3-(azepan-1-yl)-3-methyl-5-phenylpentanoic acid
SMILESCC(CCc1ccccc1)(CC(=O)O)N1CCCCCC1
InChIInChI=1S/C18H27NO2/c1-18(15-17(20)21,19-13-7-2-3-8-14-19)12-11-16-9-5-4-6-10-16/h4-6,9-10H,2-3,7-8,11-15H2,1H3,(H,20,21)
InChIKeyBTQFCOXVAUVNGE-UHFFFAOYSA-N
XLogP3.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(azepan-1-yl)-3-methylhexanoic acid
CID 64527906
3-methyl-3-pyrrolidin-1-ylhexanoic acid
CID 64528524
3,3-dimethyl-5-phenylpentanoic acid;ethane;propane
CID 142907500
5-phenyl-2-piperidin-1-ylpentan-2-ol
CID 67739999
3-methyl-3-piperidin-1-yldecanoic acid
CID 64527597
2-methyl-2-(4-methyl-1,4-diazepan-1-yl)-4-phenylbutan-1-amine
CID 43209344
3-(aminomethyl)-3-methyl-5-phenylpentanoic acid
CID 66097262
2-methyl-2-(4-methylpiperazin-1-yl)-4-phenylbutan-1-amine
CID 24699122
3-(azocan-1-yl)-3-methylbutanoic acid
CID 164650523
4-(4-hydroxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutanoic acid
CID 43803460
3-(2,6-difluorophenyl)-3-piperidin-1-ylbutanoic acid
CID 64527211
3-(azepan-1-yl)-3-(2-methoxyphenyl)butanoic acid
CID 64527131

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-3-methyl-5-phenylpentanoic acid?
The IUPAC name of 3-(azepan-1-yl)-3-methyl-5-phenylpentanoic acid (CID 64528496) is 3-(azepan-1-yl)-3-methyl-5-phenylpentanoic acid.
What is the SMILES notation for 3-(azepan-1-yl)-3-methyl-5-phenylpentanoic acid?
The canonical SMILES for 3-(azepan-1-yl)-3-methyl-5-phenylpentanoic acid is CC(CCc1ccccc1)(CC(=O)O)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)-3-methyl-5-phenylpentanoic acid?
The InChIKey is BTQFCOXVAUVNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-18(15-17(20)21,19-13-7-2-3-8-14-19)12-11-16-9-5-4-6-10-16/h4-6,9-10H,2-3,7-8,11-15H2,1H3,(H,20,21).
What are the key properties of 3-(azepan-1-yl)-3-methyl-5-phenylpentanoic acid?
3-(azepan-1-yl)-3-methyl-5-phenylpentanoic acid has a molecular weight of 289.42 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-3-methyl-5-phenylpentanoic acid is sourced from PubChem (CID 64528496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).