1-(4-benzylpiperidin-1-yl)-3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]propan-1-one

C27H38N2O2 — CID 45208663

IUPAC1-(4-benzylpiperidin-1-yl)-3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]propan-1-one
SMILESO=C(CCC1CCN(C(=O)C2CC=CCC2)CC1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H38N2O2/c30-26(28-17-15-24(16-18-28)21-23-7-3-1-4-8-23)12-11-22-13-19-29(20-14-22)27(31)25-9-5-2-6-10-25/h1-5,7-8,22,24-25H,6,9-21H2
InChIKeyVTOJTSLPBXXRFP-UHFFFAOYSA-N
MW422.61 g/mol
LogP4.84
Rot. Bonds6

About 1-(4-benzylpiperidin-1-yl)-3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]propan-1-one

1-(4-benzylpiperidin-1-yl)-3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]propan-1-one (PubChem CID 45208663) has the molecular formula C27H38N2O2 and a molecular weight of 422.61 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]propan-1-one
PubChem CID45208663
Molecular FormulaC27H38N2O2
Molecular Weight422.61 g/mol
Exact Mass422.29
IUPAC Name1-(4-benzylpiperidin-1-yl)-3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]propan-1-one
SMILESO=C(CCC1CCN(C(=O)C2CC=CCC2)CC1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H38N2O2/c30-26(28-17-15-24(16-18-28)21-23-7-3-1-4-8-23)12-11-22-13-19-29(20-14-22)27(31)25-9-5-2-6-10-25/h1-5,7-8,22,24-25H,6,9-21H2
InChIKeyVTOJTSLPBXXRFP-UHFFFAOYSA-N
XLogP4.84
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.61
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-benzylpiperidin-1-yl)-3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]propan-1-one with MolForge

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Related Compounds

(2S)-2-amino-1-[4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]piperidin-1-yl]propan-1-one
CID 72839247
3-cyclohexyl-1-[4-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]piperazin-1-yl]propan-1-one
CID 55916326
cyclohex-3-en-1-yl-(4-phenylmethoxypiperidin-1-yl)methanone
CID 86913113
3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 45190596
(4-benzylsulfonylpiperidin-1-yl)-cyclohex-3-en-1-ylmethanone
CID 121022759
1-(4-benzylpiperidin-1-yl)-3-(1-piperidin-4-ylpiperidin-4-yl)propan-1-one;dihydrochloride
CID 154899916
5-(4-benzylpiperidin-1-yl)-5-oxopentanoic acid
CID 4305990
1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108942003
1-(4-benzylpiperidin-1-yl)-3-(cyclohexylamino)propan-1-one
CID 42695488
1-(4-benzylpiperidin-1-yl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]propan-1-one
CID 45242177
1-(4-benzylpiperidin-1-yl)-2-cyclopentylethanone
CID 127122886
1-(4-benzylpiperidin-1-yl)-3-[1-[3-(3-methylpyrazol-1-yl)propanoyl]piperidin-4-yl]propan-1-one
CID 42567654

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]propan-1-one?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]propan-1-one (CID 45208663) is 1-(4-benzylpiperidin-1-yl)-3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]propan-1-one.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]propan-1-one?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]propan-1-one is O=C(CCC1CCN(C(=O)C2CC=CCC2)CC1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]propan-1-one?
The InChIKey is VTOJTSLPBXXRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O2/c30-26(28-17-15-24(16-18-28)21-23-7-3-1-4-8-23)12-11-22-13-19-29(20-14-22)27(31)25-9-5-2-6-10-25/h1-5,7-8,22,24-25H,6,9-21H2.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]propan-1-one?
1-(4-benzylpiperidin-1-yl)-3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]propan-1-one has a molecular weight of 422.61 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]propan-1-one is sourced from PubChem (CID 45208663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).