2-[4-[[2-(4-methylphenyl)phenyl]methoxy]piperidin-1-yl]pentanoic acid;hydrochloride

C24H32ClNO3 — CID 67831661

IUPAC2-[4-[[2-(4-methylphenyl)phenyl]methoxy]piperidin-1-yl]pentanoic acid;hydrochloride
SMILESCCCC(C(=O)O)N1CCC(OCc2ccccc2-c2ccc(C)cc2)CC1.Cl
InChIInChI=1S/C24H31NO3.ClH/c1-3-6-23(24(26)27)25-15-13-21(14-16-25)28-17-20-7-4-5-8-22(20)19-11-9-18(2)10-12-19;/h4-5,7-12,21,23H,3,6,13-17H2,1-2H3,(H,26,27);1H
InChIKeyIQLXKCVBIQFIPS-UHFFFAOYSA-N
MW417.98 g/mol
LogP5.32
Rot. Bonds8

About 2-[4-[[2-(4-methylphenyl)phenyl]methoxy]piperidin-1-yl]pentanoic acid;hydrochloride

2-[4-[[2-(4-methylphenyl)phenyl]methoxy]piperidin-1-yl]pentanoic acid;hydrochloride (PubChem CID 67831661) has the molecular formula C24H32ClNO3 and a molecular weight of 417.98 g/mol. Its IUPAC name is 2-[4-[[2-(4-methylphenyl)phenyl]methoxy]piperidin-1-yl]pentanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[4-[[2-(4-methylphenyl)phenyl]methoxy]piperidin-1-yl]pentanoic acid;hydrochloride
PubChem CID67831661
Molecular FormulaC24H32ClNO3
Molecular Weight417.98 g/mol
Exact Mass417.21
IUPAC Name2-[4-[[2-(4-methylphenyl)phenyl]methoxy]piperidin-1-yl]pentanoic acid;hydrochloride
SMILESCCCC(C(=O)O)N1CCC(OCc2ccccc2-c2ccc(C)cc2)CC1.Cl
InChIInChI=1S/C24H31NO3.ClH/c1-3-6-23(24(26)27)25-15-13-21(14-16-25)28-17-20-7-4-5-8-22(20)19-11-9-18(2)10-12-19;/h4-5,7-12,21,23H,3,6,13-17H2,1-2H3,(H,26,27);1H
InChIKeyIQLXKCVBIQFIPS-UHFFFAOYSA-N
XLogP5.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.98
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-methylphenyl)phenyl]methoxy]piperidin-1-yl]pentanoic acid;hydrochloride?
The IUPAC name of 2-[4-[[2-(4-methylphenyl)phenyl]methoxy]piperidin-1-yl]pentanoic acid;hydrochloride (CID 67831661) is 2-[4-[[2-(4-methylphenyl)phenyl]methoxy]piperidin-1-yl]pentanoic acid;hydrochloride.
What is the SMILES notation for 2-[4-[[2-(4-methylphenyl)phenyl]methoxy]piperidin-1-yl]pentanoic acid;hydrochloride?
The canonical SMILES for 2-[4-[[2-(4-methylphenyl)phenyl]methoxy]piperidin-1-yl]pentanoic acid;hydrochloride is CCCC(C(=O)O)N1CCC(OCc2ccccc2-c2ccc(C)cc2)CC1.Cl.
What is the InChIKey of 2-[4-[[2-(4-methylphenyl)phenyl]methoxy]piperidin-1-yl]pentanoic acid;hydrochloride?
The InChIKey is IQLXKCVBIQFIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3.ClH/c1-3-6-23(24(26)27)25-15-13-21(14-16-25)28-17-20-7-4-5-8-22(20)19-11-9-18(2)10-12-19;/h4-5,7-12,21,23H,3,6,13-17H2,1-2H3,(H,26,27);1H.
What are the key properties of 2-[4-[[2-(4-methylphenyl)phenyl]methoxy]piperidin-1-yl]pentanoic acid;hydrochloride?
2-[4-[[2-(4-methylphenyl)phenyl]methoxy]piperidin-1-yl]pentanoic acid;hydrochloride has a molecular weight of 417.98 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-methylphenyl)phenyl]methoxy]piperidin-1-yl]pentanoic acid;hydrochloride is sourced from PubChem (CID 67831661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).