1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione

C19H26N2O2 — CID 108942003

IUPAC1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
SMILESO=C(CC(=O)N1CCC(Cc2ccccc2)CC1)N1CCCC1
InChIInChI=1S/C19H26N2O2/c22-18(20-10-4-5-11-20)15-19(23)21-12-8-17(9-13-21)14-16-6-2-1-3-7-16/h1-3,6-7,17H,4-5,8-15H2
InChIKeyKFMWFRUKPNFDNH-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.48
Rot. Bonds4

About 1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione

1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione (PubChem CID 108942003) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
PubChem CID108942003
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
SMILESO=C(CC(=O)N1CCC(Cc2ccccc2)CC1)N1CCCC1
InChIInChI=1S/C19H26N2O2/c22-18(20-10-4-5-11-20)15-19(23)21-12-8-17(9-13-21)14-16-6-2-1-3-7-16/h1-3,6-7,17H,4-5,8-15H2
InChIKeyKFMWFRUKPNFDNH-UHFFFAOYSA-N
XLogP2.48
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

AI3-37157
CID 760213
AI3-37156
CID 897567
Piperidine, N-acetyl-4-benzyl-
CID 299608
cyclobutyl-[(3S,4S)-3-phenyl-4-[(4-phenyl-1-piperidyl)methyl]pyrrolidin-1-yl]methanone
CID 489826
4-[4-[Bis(4-fluorophenyl)methylidene]piperidin-1-yl]-1-pyrrolidin-1-ylbutan-1-one
CID 9804326
1-[4-[(4-Fluorophenyl)methyl]piperidin-1-yl]ethanone
CID 21133880
cyclohexyl-[(3S,4S)-3-phenyl-4-[(4-phenyl-1-piperidyl)methyl]pyrrolidin-1-yl]methanone
CID 489824
cyclopentyl-[(3S,4S)-3-phenyl-4-[(4-phenyl-1-piperidyl)methyl]pyrrolidin-1-yl]methanone
CID 489825
2-ethyl-1-[(3S,4S)-3-phenyl-4-[(4-phenyl-1-piperidyl)methyl]pyrrolidin-1-yl]butan-1-one
CID 489827
1,3-bis(2-phenylethyl)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 2187415
4-[(4-Benzylpiperidin-1-yl)carbonyl]-1-cyclopentylpyrrolidin-2-one
CID 3243190
cis-1-Methyl-5-(phenylethynyl)-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 42631007

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione (CID 108942003) is 1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione is O=C(CC(=O)N1CCC(Cc2ccccc2)CC1)N1CCCC1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione?
The InChIKey is KFMWFRUKPNFDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2/c22-18(20-10-4-5-11-20)15-19(23)21-12-8-17(9-13-21)14-16-6-2-1-3-7-16/h1-3,6-7,17H,4-5,8-15H2.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione?
1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione has a molecular weight of 314.43 g/mol, XLogP of 2.48, 4 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-pyrrolidin-1-ylpropane-1,3-dione is sourced from PubChem (CID 108942003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).