4-(2-chloro-4,5-dimethylphenyl)-1-piperazin-1-ylbutan-1-one

C16H23ClN2O — CID 83931484

IUPAC4-(2-chloro-4,5-dimethylphenyl)-1-piperazin-1-ylbutan-1-one
SMILESCc1cc(Cl)c(CCCC(=O)N2CCNCC2)cc1C
InChIInChI=1S/C16H23ClN2O/c1-12-10-14(15(17)11-13(12)2)4-3-5-16(20)19-8-6-18-7-9-19/h10-11,18H,3-9H2,1-2H3
InChIKeyZHPMCHUHQVEUOC-UHFFFAOYSA-N
MW294.83 g/mol
LogP2.71
Rot. Bonds4

About 4-(2-chloro-4,5-dimethylphenyl)-1-piperazin-1-ylbutan-1-one

4-(2-chloro-4,5-dimethylphenyl)-1-piperazin-1-ylbutan-1-one (PubChem CID 83931484) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is 4-(2-chloro-4,5-dimethylphenyl)-1-piperazin-1-ylbutan-1-one.

Molecular Properties

Compound Name4-(2-chloro-4,5-dimethylphenyl)-1-piperazin-1-ylbutan-1-one
PubChem CID83931484
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name4-(2-chloro-4,5-dimethylphenyl)-1-piperazin-1-ylbutan-1-one
SMILESCc1cc(Cl)c(CCCC(=O)N2CCNCC2)cc1C
InChIInChI=1S/C16H23ClN2O/c1-12-10-14(15(17)11-13(12)2)4-3-5-16(20)19-8-6-18-7-9-19/h10-11,18H,3-9H2,1-2H3
InChIKeyZHPMCHUHQVEUOC-UHFFFAOYSA-N
XLogP2.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-chloro-4,5-dimethylphenyl)-1-piperazin-1-ylpropan-1-one
CID 83931483
4-(2-chlorophenyl)-1-piperazin-1-ylbutan-1-one
CID 83924216
4-(2,3-dimethylphenyl)-1-piperazin-1-ylbutan-1-one
CID 83922013
3-(2,4-dichlorophenyl)-1-piperazin-1-ylpropan-1-one
CID 82134878
2-(2,4-dichlorophenyl)-1-piperazin-1-ylethanone
CID 14964763
4-(3,4-dichlorophenyl)-1-piperazin-1-ylbutan-1-one
CID 83931253
2-(4-chloro-2-methylphenyl)-1-piperazin-1-ylethanone
CID 82511847
3-(2-chloro-4,5-dimethoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one
CID 83943607
4-(5-chloro-2-ethoxyphenyl)-1-piperazin-1-ylbutan-1-one
CID 83933257
4-(4-methylphenyl)-1-piperazin-1-ylbutan-1-one
CID 82086276
2-(4-chloro-3-methylphenyl)-1-piperazin-1-ylethanone
CID 82511840
4-(2-ethoxy-5-methylphenyl)-1-piperazin-1-ylbutan-1-one
CID 83933648

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4,5-dimethylphenyl)-1-piperazin-1-ylbutan-1-one?
The IUPAC name of 4-(2-chloro-4,5-dimethylphenyl)-1-piperazin-1-ylbutan-1-one (CID 83931484) is 4-(2-chloro-4,5-dimethylphenyl)-1-piperazin-1-ylbutan-1-one.
What is the SMILES notation for 4-(2-chloro-4,5-dimethylphenyl)-1-piperazin-1-ylbutan-1-one?
The canonical SMILES for 4-(2-chloro-4,5-dimethylphenyl)-1-piperazin-1-ylbutan-1-one is Cc1cc(Cl)c(CCCC(=O)N2CCNCC2)cc1C.
What is the InChIKey of 4-(2-chloro-4,5-dimethylphenyl)-1-piperazin-1-ylbutan-1-one?
The InChIKey is ZHPMCHUHQVEUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O/c1-12-10-14(15(17)11-13(12)2)4-3-5-16(20)19-8-6-18-7-9-19/h10-11,18H,3-9H2,1-2H3.
What are the key properties of 4-(2-chloro-4,5-dimethylphenyl)-1-piperazin-1-ylbutan-1-one?
4-(2-chloro-4,5-dimethylphenyl)-1-piperazin-1-ylbutan-1-one has a molecular weight of 294.83 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4,5-dimethylphenyl)-1-piperazin-1-ylbutan-1-one is sourced from PubChem (CID 83931484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).