3-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one

C16H23ClN2O — CID 62728459

IUPAC3-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
SMILESCc1cccc(N2CCN(C(=O)C(C)CCl)CC2)c1C
InChIInChI=1S/C16H23ClN2O/c1-12-5-4-6-15(14(12)3)18-7-9-19(10-8-18)16(20)13(2)11-17/h4-6,13H,7-11H2,1-3H3
InChIKeyXGOPUTOJWDSGCW-UHFFFAOYSA-N
MW294.83 g/mol
LogP2.83
Rot. Bonds3

About 3-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one

3-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 62728459) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is 3-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name3-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
PubChem CID62728459
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name3-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
SMILESCc1cccc(N2CCN(C(=O)C(C)CCl)CC2)c1C
InChIInChI=1S/C16H23ClN2O/c1-12-5-4-6-15(14(12)3)18-7-9-19(10-8-18)16(20)13(2)11-17/h4-6,13H,7-11H2,1-3H3
InChIKeyXGOPUTOJWDSGCW-UHFFFAOYSA-N
XLogP2.83
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 897293
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one;dihydrochloride
CID 119828404
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpentan-1-one
CID 3296899
2-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 43243118
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid
CID 114897065
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(methylamino)propan-1-one
CID 60719002
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one
CID 51082075
(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-ethylphenoxy)propan-1-one
CID 93487021
(2S)-2-(4-chlorophenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 7494519
[(2S,3S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]urea
CID 7918845
[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]urea
CID 4282020
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 5308589

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 3-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one (CID 62728459) is 3-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 3-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 3-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one is Cc1cccc(N2CCN(C(=O)C(C)CCl)CC2)c1C.
What is the InChIKey of 3-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is XGOPUTOJWDSGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O/c1-12-5-4-6-15(14(12)3)18-7-9-19(10-8-18)16(20)13(2)11-17/h4-6,13H,7-11H2,1-3H3.
What are the key properties of 3-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one?
3-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 294.83 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 62728459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).