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

C15H21ClN2O — CID 116599192

IUPAC1-(3-chlorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one
SMILESCC(C)(C(=O)Cc1cccc(Cl)c1)N1CCNCC1
InChIInChI=1S/C15H21ClN2O/c1-15(2,18-8-6-17-7-9-18)14(19)11-12-4-3-5-13(16)10-12/h3-5,10,17H,6-9,11H2,1-2H3
InChIKeyVBJPDTIKPOWZSX-UHFFFAOYSA-N
MW280.80 g/mol
LogP2.14
Rot. Bonds4

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

1-(3-chlorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one (PubChem CID 116599192) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one
PubChem CID116599192
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC Name1-(3-chlorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one
SMILESCC(C)(C(=O)Cc1cccc(Cl)c1)N1CCNCC1
InChIInChI=1S/C15H21ClN2O/c1-15(2,18-8-6-17-7-9-18)14(19)11-12-4-3-5-13(16)10-12/h3-5,10,17H,6-9,11H2,1-2H3
InChIKeyVBJPDTIKPOWZSX-UHFFFAOYSA-N
XLogP2.14
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dichlorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one
CID 116599238
1-(3-chlorophenyl)-3,3-dimethylbutan-2-one
CID 59128725
1-(3,5-difluorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one
CID 105412044
1-(2,6-dimethylphenyl)-3-methyl-3-piperazin-1-ylbutan-2-one
CID 116599184
2-(3-chlorophenyl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride
CID 119448868
3-amino-1-(3-chlorophenyl)-3-methylpentan-2-one
CID 116590344
3-(3-chlorophenyl)-1,1,1-trifluoropropan-2-one
CID 15113984
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-methyl-2-piperazin-1-ylpropanamide
CID 81370303
1-(2-methoxyphenyl)-3-methyl-3-piperazin-1-ylbutan-2-one
CID 116599315
1-(2-bromo-4-fluorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one
CID 116599131
1-(3-bromophenyl)-3-methyl-3-morpholin-4-ylbutan-2-one
CID 79045436
1-(3-chlorophenyl)propan-2-one
CID 2734097

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one?
The IUPAC name of 1-(3-chlorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one (CID 116599192) is 1-(3-chlorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one.
What is the SMILES notation for 1-(3-chlorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one?
The canonical SMILES for 1-(3-chlorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one is CC(C)(C(=O)Cc1cccc(Cl)c1)N1CCNCC1.
What is the InChIKey of 1-(3-chlorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one?
The InChIKey is VBJPDTIKPOWZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O/c1-15(2,18-8-6-17-7-9-18)14(19)11-12-4-3-5-13(16)10-12/h3-5,10,17H,6-9,11H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one?
1-(3-chlorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one has a molecular weight of 280.80 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one is sourced from PubChem (CID 116599192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).