3-phenyl-1-piperazin-1-ylbutan-1-one;hydrochloride

C14H21ClN2O — CID 119401565

IUPAC3-phenyl-1-piperazin-1-ylbutan-1-one;hydrochloride
SMILESCC(CC(=O)N1CCNCC1)c1ccccc1.Cl
InChIInChI=1S/C14H20N2O.ClH/c1-12(13-5-3-2-4-6-13)11-14(17)16-9-7-15-8-10-16;/h2-6,12,15H,7-11H2,1H3;1H
InChIKeyWEBLHOULDNCOON-UHFFFAOYSA-N
MW268.79 g/mol
LogP2.03
Rot. Bonds3

About 3-phenyl-1-piperazin-1-ylbutan-1-one;hydrochloride

3-phenyl-1-piperazin-1-ylbutan-1-one;hydrochloride (PubChem CID 119401565) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is 3-phenyl-1-piperazin-1-ylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name3-phenyl-1-piperazin-1-ylbutan-1-one;hydrochloride
PubChem CID119401565
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name3-phenyl-1-piperazin-1-ylbutan-1-one;hydrochloride
SMILESCC(CC(=O)N1CCNCC1)c1ccccc1.Cl
InChIInChI=1S/C14H20N2O.ClH/c1-12(13-5-3-2-4-6-13)11-14(17)16-9-7-15-8-10-16;/h2-6,12,15H,7-11H2,1H3;1H
InChIKeyWEBLHOULDNCOON-UHFFFAOYSA-N
XLogP2.03
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-(azepan-1-yl)-3-phenylbutan-1-one
CID 2164015
1-piperazin-1-yl-3-pyridin-3-ylbutan-1-one
CID 82510316
3-(2-fluorophenyl)-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119403904
3-(3-methoxyphenyl)-1-piperazin-1-ylbutan-1-one
CID 82090911
1-[4-(methylamino)piperidin-1-yl]-3-phenylbutan-1-one;hydrochloride
CID 119561474
2,2-dimethyl-1-[4-(3-phenylbutanoyl)piperazin-1-yl]propan-1-one
CID 134021523
1-(4-aminopiperidin-1-yl)-3-phenylbutan-1-one
CID 72638559
3-[methyl(1-phenylethyl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980467
2-[methyl(1-phenylethyl)amino]-1-piperazin-1-ylethanone
CID 61018802
2-phenyl-1-piperazin-1-ylpropan-1-one
CID 52983882
(3S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenylbutan-1-one
CID 129471018
N-(3-oxo-1-phenyl-3-piperazin-1-ylpropyl)benzamide
CID 119401596

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-piperazin-1-ylbutan-1-one;hydrochloride?
The IUPAC name of 3-phenyl-1-piperazin-1-ylbutan-1-one;hydrochloride (CID 119401565) is 3-phenyl-1-piperazin-1-ylbutan-1-one;hydrochloride.
What is the SMILES notation for 3-phenyl-1-piperazin-1-ylbutan-1-one;hydrochloride?
The canonical SMILES for 3-phenyl-1-piperazin-1-ylbutan-1-one;hydrochloride is CC(CC(=O)N1CCNCC1)c1ccccc1.Cl.
What is the InChIKey of 3-phenyl-1-piperazin-1-ylbutan-1-one;hydrochloride?
The InChIKey is WEBLHOULDNCOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O.ClH/c1-12(13-5-3-2-4-6-13)11-14(17)16-9-7-15-8-10-16;/h2-6,12,15H,7-11H2,1H3;1H.
What are the key properties of 3-phenyl-1-piperazin-1-ylbutan-1-one;hydrochloride?
3-phenyl-1-piperazin-1-ylbutan-1-one;hydrochloride has a molecular weight of 268.79 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-piperazin-1-ylbutan-1-one;hydrochloride is sourced from PubChem (CID 119401565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).