[1-(4-phenoxybutyl)-4-phenylpiperidin-4-yl] propanoate;hydrochloride

C24H32ClNO3 — CID 3075798

IUPAC[1-(4-phenoxybutyl)-4-phenylpiperidin-4-yl] propanoate;hydrochloride
SMILESCCC(=O)OC1(c2ccccc2)CCN(CCCCOc2ccccc2)CC1.Cl
InChIInChI=1S/C24H31NO3.ClH/c1-2-23(26)28-24(21-11-5-3-6-12-21)15-18-25(19-16-24)17-9-10-20-27-22-13-7-4-8-14-22;/h3-8,11-14H,2,9-10,15-20H2,1H3;1H
InChIKeyTVCSDVBFCXMDRL-UHFFFAOYSA-N
MW417.98 g/mol
LogP5.21
Rot. Bonds9

About [1-(4-phenoxybutyl)-4-phenylpiperidin-4-yl] propanoate;hydrochloride

[1-(4-phenoxybutyl)-4-phenylpiperidin-4-yl] propanoate;hydrochloride (PubChem CID 3075798) has the molecular formula C24H32ClNO3 and a molecular weight of 417.98 g/mol. Its IUPAC name is [1-(4-phenoxybutyl)-4-phenylpiperidin-4-yl] propanoate;hydrochloride.

Molecular Properties

Compound Name[1-(4-phenoxybutyl)-4-phenylpiperidin-4-yl] propanoate;hydrochloride
PubChem CID3075798
Molecular FormulaC24H32ClNO3
Molecular Weight417.98 g/mol
Exact Mass417.21
IUPAC Name[1-(4-phenoxybutyl)-4-phenylpiperidin-4-yl] propanoate;hydrochloride
SMILESCCC(=O)OC1(c2ccccc2)CCN(CCCCOc2ccccc2)CC1.Cl
InChIInChI=1S/C24H31NO3.ClH/c1-2-23(26)28-24(21-11-5-3-6-12-21)15-18-25(19-16-24)17-9-10-20-27-22-13-7-4-8-14-22;/h3-8,11-14H,2,9-10,15-20H2,1H3;1H
InChIKeyTVCSDVBFCXMDRL-UHFFFAOYSA-N
XLogP5.21
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.98
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(4-phenoxybutyl)-4-phenylpiperidin-4-yl] propanoate;hydrochloride?
The IUPAC name of [1-(4-phenoxybutyl)-4-phenylpiperidin-4-yl] propanoate;hydrochloride (CID 3075798) is [1-(4-phenoxybutyl)-4-phenylpiperidin-4-yl] propanoate;hydrochloride.
What is the SMILES notation for [1-(4-phenoxybutyl)-4-phenylpiperidin-4-yl] propanoate;hydrochloride?
The canonical SMILES for [1-(4-phenoxybutyl)-4-phenylpiperidin-4-yl] propanoate;hydrochloride is CCC(=O)OC1(c2ccccc2)CCN(CCCCOc2ccccc2)CC1.Cl.
What is the InChIKey of [1-(4-phenoxybutyl)-4-phenylpiperidin-4-yl] propanoate;hydrochloride?
The InChIKey is TVCSDVBFCXMDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3.ClH/c1-2-23(26)28-24(21-11-5-3-6-12-21)15-18-25(19-16-24)17-9-10-20-27-22-13-7-4-8-14-22;/h3-8,11-14H,2,9-10,15-20H2,1H3;1H.
What are the key properties of [1-(4-phenoxybutyl)-4-phenylpiperidin-4-yl] propanoate;hydrochloride?
[1-(4-phenoxybutyl)-4-phenylpiperidin-4-yl] propanoate;hydrochloride has a molecular weight of 417.98 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-phenoxybutyl)-4-phenylpiperidin-4-yl] propanoate;hydrochloride is sourced from PubChem (CID 3075798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).