diphenyl-(1-prop-2-enylpiperidin-4-yl)methanol;ethyl 1-prop-2-enylpiperidine-4-carboxylate

C32H44N2O3 — CID 160793236

IUPACdiphenyl-(1-prop-2-enylpiperidin-4-yl)methanol;ethyl 1-prop-2-enylpiperidine-4-carboxylate
SMILESC=CCN1CCC(C(=O)OCC)CC1.C=CCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C21H25NO.C11H19NO2/c1-2-15-22-16-13-20(14-17-22)21(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19;1-3-7-12-8-5-10(6-9-12)11(13)14-4-2/h2-12,20,23H,1,13-17H2;3,10H,1,4-9H2,2H3
InChIKeySCCFRZZJVAREKY-UHFFFAOYSA-N
MW504.72 g/mol
LogP5.27
Rot. Bonds9

About diphenyl-(1-prop-2-enylpiperidin-4-yl)methanol;ethyl 1-prop-2-enylpiperidine-4-carboxylate

diphenyl-(1-prop-2-enylpiperidin-4-yl)methanol;ethyl 1-prop-2-enylpiperidine-4-carboxylate (PubChem CID 160793236) has the molecular formula C32H44N2O3 and a molecular weight of 504.72 g/mol. Its IUPAC name is diphenyl-(1-prop-2-enylpiperidin-4-yl)methanol;ethyl 1-prop-2-enylpiperidine-4-carboxylate.

Molecular Properties

Compound Namediphenyl-(1-prop-2-enylpiperidin-4-yl)methanol;ethyl 1-prop-2-enylpiperidine-4-carboxylate
PubChem CID160793236
Molecular FormulaC32H44N2O3
Molecular Weight504.72 g/mol
Exact Mass504.34
IUPAC Namediphenyl-(1-prop-2-enylpiperidin-4-yl)methanol;ethyl 1-prop-2-enylpiperidine-4-carboxylate
SMILESC=CCN1CCC(C(=O)OCC)CC1.C=CCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C21H25NO.C11H19NO2/c1-2-15-22-16-13-20(14-17-22)21(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19;1-3-7-12-8-5-10(6-9-12)11(13)14-4-2/h2-12,20,23H,1,13-17H2;3,10H,1,4-9H2,2H3
InChIKeySCCFRZZJVAREKY-UHFFFAOYSA-N
XLogP5.27
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.72
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl)-phenyl-(1-prop-2-enylpiperidin-4-yl)methanol;thionyl dichloride
CID 91476293
ethyl 1-[(2Z)-2-(4-hydroxy-1-tritylpiperidin-3-ylidene)ethyl]piperidine-4-carboxylate
CID 69024208
benzene;ethyl 1-ethylpiperidine-4-carboxylate
CID 90944118
O-ethyl 5-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]pentanethioate
CID 139675543
ethyl 1-(2-methyl-3-phenylprop-2-enyl)piperidine-4-carboxylate
CID 757381
ethyl 1-(2-anilinoethyl)piperidine-4-carboxylate
CID 71035315
ethyl 1-[2-(benzenesulfonamido)-2-methylpropyl]piperidine-4-carboxylate
CID 2320026
ethyl 4-tritylpiperidine-1-carboxylate
CID 22911669
benzyl 4-[hydroxy(diphenyl)methyl]piperidine-1-carboxylate
CID 10549065
ethyl 1-[2-(2-propoxyphenoxy)ethyl]piperidine-4-carboxylate
CID 6457402
[1-(2-methylpropyl)piperidin-4-yl]-diphenylmethanol
CID 174760592
ethyl 1-oxo-1'-prop-2-enylspiro[4H-isochromene-3,4'-piperidine]-4-carboxylate
CID 12706471

Frequently Asked Questions

What is the IUPAC name of diphenyl-(1-prop-2-enylpiperidin-4-yl)methanol;ethyl 1-prop-2-enylpiperidine-4-carboxylate?
The IUPAC name of diphenyl-(1-prop-2-enylpiperidin-4-yl)methanol;ethyl 1-prop-2-enylpiperidine-4-carboxylate (CID 160793236) is diphenyl-(1-prop-2-enylpiperidin-4-yl)methanol;ethyl 1-prop-2-enylpiperidine-4-carboxylate.
What is the SMILES notation for diphenyl-(1-prop-2-enylpiperidin-4-yl)methanol;ethyl 1-prop-2-enylpiperidine-4-carboxylate?
The canonical SMILES for diphenyl-(1-prop-2-enylpiperidin-4-yl)methanol;ethyl 1-prop-2-enylpiperidine-4-carboxylate is C=CCN1CCC(C(=O)OCC)CC1.C=CCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of diphenyl-(1-prop-2-enylpiperidin-4-yl)methanol;ethyl 1-prop-2-enylpiperidine-4-carboxylate?
The InChIKey is SCCFRZZJVAREKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO.C11H19NO2/c1-2-15-22-16-13-20(14-17-22)21(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19;1-3-7-12-8-5-10(6-9-12)11(13)14-4-2/h2-12,20,23H,1,13-17H2;3,10H,1,4-9H2,2H3.
What are the key properties of diphenyl-(1-prop-2-enylpiperidin-4-yl)methanol;ethyl 1-prop-2-enylpiperidine-4-carboxylate?
diphenyl-(1-prop-2-enylpiperidin-4-yl)methanol;ethyl 1-prop-2-enylpiperidine-4-carboxylate has a molecular weight of 504.72 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-(1-prop-2-enylpiperidin-4-yl)methanol;ethyl 1-prop-2-enylpiperidine-4-carboxylate is sourced from PubChem (CID 160793236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).