1-(3,4-dichlorophenyl)-3-piperazin-1-ylbutan-1-one

C14H18Cl2N2O — CID 82065298

IUPAC1-(3,4-dichlorophenyl)-3-piperazin-1-ylbutan-1-one
SMILESCC(CC(=O)c1ccc(Cl)c(Cl)c1)N1CCNCC1
InChIInChI=1S/C14H18Cl2N2O/c1-10(18-6-4-17-5-7-18)8-14(19)11-2-3-12(15)13(16)9-11/h2-3,9-10,17H,4-8H2,1H3
InChIKeyXQRXRYXYSQLUSU-UHFFFAOYSA-N
MW301.22 g/mol
LogP2.86
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-3-piperazin-1-ylbutan-1-one

1-(3,4-dichlorophenyl)-3-piperazin-1-ylbutan-1-one (PubChem CID 82065298) has the molecular formula C14H18Cl2N2O and a molecular weight of 301.22 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-piperazin-1-ylbutan-1-one.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-piperazin-1-ylbutan-1-one
PubChem CID82065298
Molecular FormulaC14H18Cl2N2O
Molecular Weight301.22 g/mol
Exact Mass300.08
IUPAC Name1-(3,4-dichlorophenyl)-3-piperazin-1-ylbutan-1-one
SMILESCC(CC(=O)c1ccc(Cl)c(Cl)c1)N1CCNCC1
InChIInChI=1S/C14H18Cl2N2O/c1-10(18-6-4-17-5-7-18)8-14(19)11-2-3-12(15)13(16)9-11/h2-3,9-10,17H,4-8H2,1H3
InChIKeyXQRXRYXYSQLUSU-UHFFFAOYSA-N
XLogP2.86
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,2-dichloro-4-methoxybenzene;3-piperazin-1-yl-1-pyrrolidin-1-ylbutan-1-one
CID 156723659
(3,4-dichlorophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400113
(3R)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoic acid
CID 26595905
4-(3,4-dichlorophenyl)-2-hydroxy-1-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione
CID 18456479
methyl (3S)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoate
CID 97293310
1-(3,4-dichlorophenyl)-3,3-dimethylbutan-1-one
CID 24724011
4-oxo-4-phenyl-2-piperazin-1-ylbutanoic acid
CID 71676843
1-[4-(3,4-dimethylphenyl)-4-oxobutan-2-yl]piperidine-4-carboxylic acid
CID 82065311
1-[(1R)-1-(3,4-dichlorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171287565
3,4-dichloro-N-[(2S)-4-(methylamino)-1-oxo-1-piperazin-1-ylbutan-2-yl]benzamide
CID 145139162
3-piperazin-1-yl-N-pyridin-2-ylbutanamide
CID 115189124
1-(4-chloro-3-methylphenyl)-4-piperazin-1-ylbutan-1-one
CID 93213561

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-piperazin-1-ylbutan-1-one?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-piperazin-1-ylbutan-1-one (CID 82065298) is 1-(3,4-dichlorophenyl)-3-piperazin-1-ylbutan-1-one.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-piperazin-1-ylbutan-1-one?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-piperazin-1-ylbutan-1-one is CC(CC(=O)c1ccc(Cl)c(Cl)c1)N1CCNCC1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-piperazin-1-ylbutan-1-one?
The InChIKey is XQRXRYXYSQLUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O/c1-10(18-6-4-17-5-7-18)8-14(19)11-2-3-12(15)13(16)9-11/h2-3,9-10,17H,4-8H2,1H3.
What are the key properties of 1-(3,4-dichlorophenyl)-3-piperazin-1-ylbutan-1-one?
1-(3,4-dichlorophenyl)-3-piperazin-1-ylbutan-1-one has a molecular weight of 301.22 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-piperazin-1-ylbutan-1-one is sourced from PubChem (CID 82065298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).