1-[3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one

C18H32N4O2 — CID 120997252

IUPAC1-[3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCC(C(=O)N2CCC(N3CCNCC3)C2)C1
InChIInChI=1S/C18H32N4O2/c1-2-4-17(23)21-9-3-5-15(13-21)18(24)22-10-6-16(14-22)20-11-7-19-8-12-20/h15-16,19H,2-14H2,1H3
InChIKeyUMRDAXZBDDIDSZ-UHFFFAOYSA-N
MW336.48 g/mol
LogP0.53
Rot. Bonds4

About 1-[3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one

1-[3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one (PubChem CID 120997252) has the molecular formula C18H32N4O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 1-[3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
PubChem CID120997252
Molecular FormulaC18H32N4O2
Molecular Weight336.48 g/mol
Exact Mass336.25
IUPAC Name1-[3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCC(C(=O)N2CCC(N3CCNCC3)C2)C1
InChIInChI=1S/C18H32N4O2/c1-2-4-17(23)21-9-3-5-15(13-21)18(24)22-10-6-16(14-22)20-11-7-19-8-12-20/h15-16,19H,2-14H2,1H3
InChIKeyUMRDAXZBDDIDSZ-UHFFFAOYSA-N
XLogP0.53
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1-[3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 120997739
1-(3-piperazin-1-ylpiperidin-1-yl)pentan-1-one
CID 115270004
1-[3-[3-(methylamino)piperidine-1-carbonyl]piperidin-1-yl]butan-1-one;hydrochloride
CID 119492016
1-[3-[4-(aminomethyl)piperidine-1-carbonyl]piperidin-1-yl]butan-1-one;hydrochloride
CID 119423719
3-cyclobutyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one
CID 120996967
2-cycloheptyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120997204
1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-propoxyethanone;hydrochloride
CID 120994583
1-butanoyl-N-methyl-N-piperidin-4-ylpiperidine-3-carboxamide;hydrochloride
CID 119443592
3-phenyl-1-[4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 120997056
2-(4-methylcyclohexyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120996941
4-(1-butanoylpiperidine-3-carbonyl)morpholine-2-carboxamide
CID 49416925
1-(3-piperazin-1-ylpyrrolidin-1-yl)pent-4-en-1-one
CID 112739428

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 1-[3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one (CID 120997252) is 1-[3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-[3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one is CCCC(=O)N1CCCC(C(=O)N2CCC(N3CCNCC3)C2)C1.
What is the InChIKey of 1-[3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one?
The InChIKey is UMRDAXZBDDIDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2/c1-2-4-17(23)21-9-3-5-15(13-21)18(24)22-10-6-16(14-22)20-11-7-19-8-12-20/h15-16,19H,2-14H2,1H3.
What are the key properties of 1-[3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one?
1-[3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one has a molecular weight of 336.48 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 120997252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).