[1-(4-phenoxybut-2-ynyl)-4-phenylpiperidin-4-yl] propanoate;hydrochloride

C24H28ClNO3 — CID 3075794

IUPAC[1-(4-phenoxybut-2-ynyl)-4-phenylpiperidin-4-yl] propanoate;hydrochloride
SMILESCCC(=O)OC1(c2ccccc2)CCN(CC#CCOc2ccccc2)CC1.Cl
InChIInChI=1S/C24H27NO3.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,2,15-20H2,1H3;1H
InChIKeyCWVIHJBOFUWMKS-UHFFFAOYSA-N
MW413.95 g/mol
LogP4.44
Rot. Bonds6

About [1-(4-phenoxybut-2-ynyl)-4-phenylpiperidin-4-yl] propanoate;hydrochloride

[1-(4-phenoxybut-2-ynyl)-4-phenylpiperidin-4-yl] propanoate;hydrochloride (PubChem CID 3075794) has the molecular formula C24H28ClNO3 and a molecular weight of 413.95 g/mol. Its IUPAC name is [1-(4-phenoxybut-2-ynyl)-4-phenylpiperidin-4-yl] propanoate;hydrochloride.

Molecular Properties

Compound Name[1-(4-phenoxybut-2-ynyl)-4-phenylpiperidin-4-yl] propanoate;hydrochloride
PubChem CID3075794
Molecular FormulaC24H28ClNO3
Molecular Weight413.95 g/mol
Exact Mass413.18
IUPAC Name[1-(4-phenoxybut-2-ynyl)-4-phenylpiperidin-4-yl] propanoate;hydrochloride
SMILESCCC(=O)OC1(c2ccccc2)CCN(CC#CCOc2ccccc2)CC1.Cl
InChIInChI=1S/C24H27NO3.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,2,15-20H2,1H3;1H
InChIKeyCWVIHJBOFUWMKS-UHFFFAOYSA-N
XLogP4.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-phenoxybutyl)-4-phenylpiperidin-4-yl] propanoate
CID 3075799
[1-[(3E)-3-hydroxyimino-3-phenylpropyl]-4-phenylpiperidin-4-yl] propanoate
CID 18656723
(1,2-dimethyl-4-phenylpiperidin-4-yl) propanoate
CID 4741130
(1-methyl-4-phenylpiperidin-4-yl) butanoate;hydrochloride
CID 21125426
(1-methyl-4-phenyl-2-propylpiperidin-4-yl) propanoate;hydrochloride
CID 24843033
[1-[2-[2-(methylcarbamoyl)anilino]ethyl]-4-phenylpiperidin-4-yl] propanoate
CID 3050172
(1-butyl-4-pyridin-3-ylpiperidin-4-yl) propanoate
CID 3048607
[4-[3-(4-methoxyphenoxy)prop-1-ynyl]-1-methylpiperidin-4-yl] propanoate;hydrochloride
CID 6602746
(1-butyl-4-pyridin-2-ylpiperidin-4-yl) propanoate
CID 3048605
1,4-bis[4-(3-phenoxypropoxy)but-2-ynyl]piperazine
CID 3146122
1-[4-(4-chlorophenoxy)but-2-ynyl]-4-methylpiperidine;oxalic acid
CID 2961115
[(2S,3S)-2-methyl-3-phenyl-1-prop-2-ynylpyrrolidin-3-yl] propanoate
CID 99943263

Frequently Asked Questions

What is the IUPAC name of [1-(4-phenoxybut-2-ynyl)-4-phenylpiperidin-4-yl] propanoate;hydrochloride?
The IUPAC name of [1-(4-phenoxybut-2-ynyl)-4-phenylpiperidin-4-yl] propanoate;hydrochloride (CID 3075794) is [1-(4-phenoxybut-2-ynyl)-4-phenylpiperidin-4-yl] propanoate;hydrochloride.
What is the SMILES notation for [1-(4-phenoxybut-2-ynyl)-4-phenylpiperidin-4-yl] propanoate;hydrochloride?
The canonical SMILES for [1-(4-phenoxybut-2-ynyl)-4-phenylpiperidin-4-yl] propanoate;hydrochloride is CCC(=O)OC1(c2ccccc2)CCN(CC#CCOc2ccccc2)CC1.Cl.
What is the InChIKey of [1-(4-phenoxybut-2-ynyl)-4-phenylpiperidin-4-yl] propanoate;hydrochloride?
The InChIKey is CWVIHJBOFUWMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3.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,2,15-20H2,1H3;1H.
What are the key properties of [1-(4-phenoxybut-2-ynyl)-4-phenylpiperidin-4-yl] propanoate;hydrochloride?
[1-(4-phenoxybut-2-ynyl)-4-phenylpiperidin-4-yl] propanoate;hydrochloride has a molecular weight of 413.95 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-phenoxybut-2-ynyl)-4-phenylpiperidin-4-yl] propanoate;hydrochloride is sourced from PubChem (CID 3075794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).