4-(1-benzylpiperidin-4-yl)-2-methoxy-1-phenylbutan-1-one

C23H29NO2 — CID 23223154

IUPAC4-(1-benzylpiperidin-4-yl)-2-methoxy-1-phenylbutan-1-one
SMILESCOC(CCC1CCN(Cc2ccccc2)CC1)C(=O)c1ccccc1
InChIInChI=1S/C23H29NO2/c1-26-22(23(25)21-10-6-3-7-11-21)13-12-19-14-16-24(17-15-19)18-20-8-4-2-5-9-20/h2-11,19,22H,12-18H2,1H3
InChIKeyIIRCUCFYCAEUGZ-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.58
Rot. Bonds8

About 4-(1-benzylpiperidin-4-yl)-2-methoxy-1-phenylbutan-1-one

4-(1-benzylpiperidin-4-yl)-2-methoxy-1-phenylbutan-1-one (PubChem CID 23223154) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is 4-(1-benzylpiperidin-4-yl)-2-methoxy-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-(1-benzylpiperidin-4-yl)-2-methoxy-1-phenylbutan-1-one
PubChem CID23223154
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name4-(1-benzylpiperidin-4-yl)-2-methoxy-1-phenylbutan-1-one
SMILESCOC(CCC1CCN(Cc2ccccc2)CC1)C(=O)c1ccccc1
InChIInChI=1S/C23H29NO2/c1-26-22(23(25)21-10-6-3-7-11-21)13-12-19-14-16-24(17-15-19)18-20-8-4-2-5-9-20/h2-11,19,22H,12-18H2,1H3
InChIKeyIIRCUCFYCAEUGZ-UHFFFAOYSA-N
XLogP4.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Benzyl-4-(4-oxo-4-phenylbutyl)piperidine Hydrochloride
CID 14553361
3-(1-Benzyl-piperidin-4-yl)-1-phenyl-propan-1-one; hydrochloride
CID 10040889
1-(3-{[4-(Hydroxymethyl)-4-(3-phenylpropyl)-1-piperidinyl]methyl}phenyl)ethanone
CID 16191336
3-(1-Benzylpiperidin-4-yl)-1-phenylpropan-1-one;hydrochloride
CID 45259274
Dibenzyl-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl]-methylazanium iodide
CID 71718036
2-Hydroxy-3-morpholino-1,3-diphenyl-1-propanone
CID 3731291
(2S,3S)-2-methyl-3-morpholin-4-yl-1,3-diphenylpropan-1-one
CID 3246488
3-(4-Fluorophenyl)-8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]dec-2-en-4-one;hydrochloride
CID 45260649
8-Benzyl-3-(4-fluorophenyl)-1-oxa-8-azaspiro[4.5]dec-2-en-4-one;hydrochloride
CID 45260651
8-[(4-Fluorophenyl)methyl]-3-phenyl-1-oxa-8-azaspiro[4.5]dec-2-en-4-one;hydrochloride
CID 45260653
8-Benzyl-3-phenyl-1-oxa-8-azaspiro[4.5]dec-2-en-4-one;hydrochloride
CID 45260687
3-Phenyl-8-(2-phenylethyl)-1-oxa-8-azaspiro[4.5]dec-2-en-4-one;hydrochloride
CID 45260692

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzylpiperidin-4-yl)-2-methoxy-1-phenylbutan-1-one?
The IUPAC name of 4-(1-benzylpiperidin-4-yl)-2-methoxy-1-phenylbutan-1-one (CID 23223154) is 4-(1-benzylpiperidin-4-yl)-2-methoxy-1-phenylbutan-1-one.
What is the SMILES notation for 4-(1-benzylpiperidin-4-yl)-2-methoxy-1-phenylbutan-1-one?
The canonical SMILES for 4-(1-benzylpiperidin-4-yl)-2-methoxy-1-phenylbutan-1-one is COC(CCC1CCN(Cc2ccccc2)CC1)C(=O)c1ccccc1.
What is the InChIKey of 4-(1-benzylpiperidin-4-yl)-2-methoxy-1-phenylbutan-1-one?
The InChIKey is IIRCUCFYCAEUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2/c1-26-22(23(25)21-10-6-3-7-11-21)13-12-19-14-16-24(17-15-19)18-20-8-4-2-5-9-20/h2-11,19,22H,12-18H2,1H3.
What are the key properties of 4-(1-benzylpiperidin-4-yl)-2-methoxy-1-phenylbutan-1-one?
4-(1-benzylpiperidin-4-yl)-2-methoxy-1-phenylbutan-1-one has a molecular weight of 351.49 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzylpiperidin-4-yl)-2-methoxy-1-phenylbutan-1-one is sourced from PubChem (CID 23223154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).