2-(3-chlorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one

C15H21ClN2O — CID 119401955

IUPAC2-(3-chlorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one
SMILESCC(C)C(C(=O)N1CCNCC1)c1cccc(Cl)c1
InChIInChI=1S/C15H21ClN2O/c1-11(2)14(12-4-3-5-13(16)10-12)15(19)18-8-6-17-7-9-18/h3-5,10-11,14,17H,6-9H2,1-2H3
InChIKeyZGMHOTXMXNKUGK-UHFFFAOYSA-N
MW280.80 g/mol
LogP2.51
Rot. Bonds3

About 2-(3-chlorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one

2-(3-chlorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one (PubChem CID 119401955) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one
PubChem CID119401955
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC Name2-(3-chlorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one
SMILESCC(C)C(C(=O)N1CCNCC1)c1cccc(Cl)c1
InChIInChI=1S/C15H21ClN2O/c1-11(2)14(12-4-3-5-13(16)10-12)15(19)18-8-6-17-7-9-18/h3-5,10-11,14,17H,6-9H2,1-2H3
InChIKeyZGMHOTXMXNKUGK-UHFFFAOYSA-N
XLogP2.51
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chlorophenyl)-1-piperazin-1-ylpropan-1-one
CID 82511839
3-methyl-2-phenyl-1-piperazin-1-ylbutan-1-one
CID 82086271
2-(3-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one
CID 111781942
2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)-1-piperazin-1-ylethanone
CID 91204468
2-phenyl-1-piperazin-1-ylpropan-1-one
CID 52983882
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-methyl-2-piperazin-1-ylpropanamide
CID 81370303
2-(3-chlorophenyl)-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119473180
1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane
CID 5105220
1-[(1R)-1-(3-chlorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171286243
(2S)-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 8599251
4-(3-chlorophenyl)-5-methylhexan-3-one
CID 83924568
[2-(3-chlorophenyl)-2-cyclopentylacetyl] piperazine-1-carboxylate
CID 141128599

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one?
The IUPAC name of 2-(3-chlorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one (CID 119401955) is 2-(3-chlorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one.
What is the SMILES notation for 2-(3-chlorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one?
The canonical SMILES for 2-(3-chlorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one is CC(C)C(C(=O)N1CCNCC1)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one?
The InChIKey is ZGMHOTXMXNKUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O/c1-11(2)14(12-4-3-5-13(16)10-12)15(19)18-8-6-17-7-9-18/h3-5,10-11,14,17H,6-9H2,1-2H3.
What are the key properties of 2-(3-chlorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one?
2-(3-chlorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one has a molecular weight of 280.80 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one is sourced from PubChem (CID 119401955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).