2-(oxan-2-yl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride

C15H28ClN3O2 — CID 120994581

IUPAC2-(oxan-2-yl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
SMILESCl.O=C(CC1CCCCO1)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C15H27N3O2.ClH/c19-15(11-14-3-1-2-10-20-14)18-7-4-13(12-18)17-8-5-16-6-9-17;/h13-14,16H,1-12H2;1H
InChIKeyHUQJSOIYQAPYGK-UHFFFAOYSA-N
MW317.86 g/mol
LogP0.87
Rot. Bonds3

About 2-(oxan-2-yl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride

2-(oxan-2-yl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride (PubChem CID 120994581) has the molecular formula C15H28ClN3O2 and a molecular weight of 317.86 g/mol. Its IUPAC name is 2-(oxan-2-yl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-(oxan-2-yl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
PubChem CID120994581
Molecular FormulaC15H28ClN3O2
Molecular Weight317.86 g/mol
Exact Mass317.19
IUPAC Name2-(oxan-2-yl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
SMILESCl.O=C(CC1CCCCO1)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C15H27N3O2.ClH/c19-15(11-14-3-1-2-10-20-14)18-7-4-13(12-18)17-8-5-16-6-9-17;/h13-14,16H,1-12H2;1H
InChIKeyHUQJSOIYQAPYGK-UHFFFAOYSA-N
XLogP0.87
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.86
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cycloheptyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120997204
2-cyclopropyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120997503
2-(4-methylcyclohexyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120996941
3-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride
CID 120995440
3-cyclobutyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one
CID 120996967
3-(oxan-2-yl)-1-piperazin-1-ylpropan-1-one
CID 63953500
3-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 120997409
1-(3-piperazin-1-ylpyrrolidin-1-yl)pent-4-en-1-one
CID 112739428
2-cyclopropyl-1-(3-piperazin-1-ylazetidin-1-yl)ethanone
CID 66201863
3-cyclopentyl-N-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]propanamide;hydrochloride
CID 120995316
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-morpholin-2-ylethanone
CID 107217362
1-(3-morpholin-4-ylpyrrolidin-1-yl)-3-piperidin-4-ylpropan-1-one
CID 63172005

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-2-yl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride?
The IUPAC name of 2-(oxan-2-yl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride (CID 120994581) is 2-(oxan-2-yl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-(oxan-2-yl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride?
The canonical SMILES for 2-(oxan-2-yl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride is Cl.O=C(CC1CCCCO1)N1CCC(N2CCNCC2)C1.
What is the InChIKey of 2-(oxan-2-yl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride?
The InChIKey is HUQJSOIYQAPYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2.ClH/c19-15(11-14-3-1-2-10-20-14)18-7-4-13(12-18)17-8-5-16-6-9-17;/h13-14,16H,1-12H2;1H.
What are the key properties of 2-(oxan-2-yl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride?
2-(oxan-2-yl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride has a molecular weight of 317.86 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-2-yl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 120994581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).