[2,5-dimethyl-4-phenyl-1-(3-phenylprop-2-ynyl)piperidin-4-yl] propanoate;hydrochloride

C25H30ClNO2 — CID 3049044

IUPAC[2,5-dimethyl-4-phenyl-1-(3-phenylprop-2-ynyl)piperidin-4-yl] propanoate;hydrochloride
SMILESCCC(=O)OC1(c2ccccc2)CC(C)N(CC#Cc2ccccc2)CC1C.Cl
InChIInChI=1S/C25H29NO2.ClH/c1-4-24(27)28-25(23-15-9-6-10-16-23)18-21(3)26(19-20(25)2)17-11-14-22-12-7-5-8-13-22;/h5-10,12-13,15-16,20-21H,4,17-19H2,1-3H3;1H
InChIKeyNWBOAWNFWOMUEA-UHFFFAOYSA-N
MW411.97 g/mol
LogP5.04
Rot. Bonds4

About [2,5-dimethyl-4-phenyl-1-(3-phenylprop-2-ynyl)piperidin-4-yl] propanoate;hydrochloride

[2,5-dimethyl-4-phenyl-1-(3-phenylprop-2-ynyl)piperidin-4-yl] propanoate;hydrochloride (PubChem CID 3049044) has the molecular formula C25H30ClNO2 and a molecular weight of 411.97 g/mol. Its IUPAC name is [2,5-dimethyl-4-phenyl-1-(3-phenylprop-2-ynyl)piperidin-4-yl] propanoate;hydrochloride.

Molecular Properties

Compound Name[2,5-dimethyl-4-phenyl-1-(3-phenylprop-2-ynyl)piperidin-4-yl] propanoate;hydrochloride
PubChem CID3049044
Molecular FormulaC25H30ClNO2
Molecular Weight411.97 g/mol
Exact Mass411.20
IUPAC Name[2,5-dimethyl-4-phenyl-1-(3-phenylprop-2-ynyl)piperidin-4-yl] propanoate;hydrochloride
SMILESCCC(=O)OC1(c2ccccc2)CC(C)N(CC#Cc2ccccc2)CC1C.Cl
InChIInChI=1S/C25H29NO2.ClH/c1-4-24(27)28-25(23-15-9-6-10-16-23)18-21(3)26(19-20(25)2)17-11-14-22-12-7-5-8-13-22;/h5-10,12-13,15-16,20-21H,4,17-19H2,1-3H3;1H
InChIKeyNWBOAWNFWOMUEA-UHFFFAOYSA-N
XLogP5.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.97
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2,5-dimethyl-4-phenyl-1-(3-phenylprop-2-ynyl)piperidin-4-yl] propanoate
CID 3049045
bis((2S,3S)-2,3-dihydroxybutanedioic acid);[2,5-dimethyl-4-phenyl-1-(3-pyrrolidin-1-ylpropyl)piperidin-4-yl] propanoate
CID 3041645
[(5R)-2,5-dimethyl-1-(2-methylpropyl)-4-phenylpiperidin-4-yl] acetate
CID 23765182
[(5S)-2,5-dimethyl-1-(2-methylpropyl)-4-phenylpiperidin-4-yl] acetate
CID 6618334
[(3S,4S)-1,4-dimethyl-3-phenylpyrrolidin-3-yl] propanoate
CID 97299990
(1,3-dimethyl-4-phenylazepan-4-yl) propanoate;[(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] propanoate
CID 70147210
[(2S,3S)-2-methyl-3-phenyl-1-prop-2-ynylpyrrolidin-3-yl] propanoate
CID 99943263
[(2R,4R,5S)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] 2-phenoxyacetate
CID 27573473
[(2S,4R,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] 2-phenoxyacetate
CID 40529228
(4-ethyl-1-methyl-3-phenylpyrrolidin-3-yl) propanoate;hydrochloride
CID 117067300
[(2R,3S)-1,2-dimethyl-3-phenylpyrrolidin-3-yl] propanoate
CID 76969825
[(2R,3S,5R)-5-tert-butyl-1,2-dimethyl-3-phenylpiperidin-3-yl] propanoate
CID 11894409

Frequently Asked Questions

What is the IUPAC name of [2,5-dimethyl-4-phenyl-1-(3-phenylprop-2-ynyl)piperidin-4-yl] propanoate;hydrochloride?
The IUPAC name of [2,5-dimethyl-4-phenyl-1-(3-phenylprop-2-ynyl)piperidin-4-yl] propanoate;hydrochloride (CID 3049044) is [2,5-dimethyl-4-phenyl-1-(3-phenylprop-2-ynyl)piperidin-4-yl] propanoate;hydrochloride.
What is the SMILES notation for [2,5-dimethyl-4-phenyl-1-(3-phenylprop-2-ynyl)piperidin-4-yl] propanoate;hydrochloride?
The canonical SMILES for [2,5-dimethyl-4-phenyl-1-(3-phenylprop-2-ynyl)piperidin-4-yl] propanoate;hydrochloride is CCC(=O)OC1(c2ccccc2)CC(C)N(CC#Cc2ccccc2)CC1C.Cl.
What is the InChIKey of [2,5-dimethyl-4-phenyl-1-(3-phenylprop-2-ynyl)piperidin-4-yl] propanoate;hydrochloride?
The InChIKey is NWBOAWNFWOMUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO2.ClH/c1-4-24(27)28-25(23-15-9-6-10-16-23)18-21(3)26(19-20(25)2)17-11-14-22-12-7-5-8-13-22;/h5-10,12-13,15-16,20-21H,4,17-19H2,1-3H3;1H.
What are the key properties of [2,5-dimethyl-4-phenyl-1-(3-phenylprop-2-ynyl)piperidin-4-yl] propanoate;hydrochloride?
[2,5-dimethyl-4-phenyl-1-(3-phenylprop-2-ynyl)piperidin-4-yl] propanoate;hydrochloride has a molecular weight of 411.97 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dimethyl-4-phenyl-1-(3-phenylprop-2-ynyl)piperidin-4-yl] propanoate;hydrochloride is sourced from PubChem (CID 3049044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).