4-(2,3-dimethylphenyl)-1-piperazin-1-ylbutan-1-one

C16H24N2O — CID 83922013

IUPAC4-(2,3-dimethylphenyl)-1-piperazin-1-ylbutan-1-one
SMILESCc1cccc(CCCC(=O)N2CCNCC2)c1C
InChIInChI=1S/C16H24N2O/c1-13-5-3-6-15(14(13)2)7-4-8-16(19)18-11-9-17-10-12-18/h3,5-6,17H,4,7-12H2,1-2H3
InChIKeyZJWJPHWZVUZNAF-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.06
Rot. Bonds4

About 4-(2,3-dimethylphenyl)-1-piperazin-1-ylbutan-1-one

4-(2,3-dimethylphenyl)-1-piperazin-1-ylbutan-1-one (PubChem CID 83922013) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 4-(2,3-dimethylphenyl)-1-piperazin-1-ylbutan-1-one.

Molecular Properties

Compound Name4-(2,3-dimethylphenyl)-1-piperazin-1-ylbutan-1-one
PubChem CID83922013
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name4-(2,3-dimethylphenyl)-1-piperazin-1-ylbutan-1-one
SMILESCc1cccc(CCCC(=O)N2CCNCC2)c1C
InChIInChI=1S/C16H24N2O/c1-13-5-3-6-15(14(13)2)7-4-8-16(19)18-11-9-17-10-12-18/h3,5-6,17H,4,7-12H2,1-2H3
InChIKeyZJWJPHWZVUZNAF-UHFFFAOYSA-N
XLogP2.06
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,3-dimethylphenyl)-2-methyl-1-piperazin-1-ylbutan-1-one
CID 83922020
4-(2-chlorophenyl)-1-piperazin-1-ylbutan-1-one
CID 83924216
3-(2,6-dimethylphenyl)-1-piperazin-1-ylpropan-1-one
CID 110833337
4-(2-chloro-4,5-dimethylphenyl)-1-piperazin-1-ylbutan-1-one
CID 83931484
4-(4-methylphenyl)-1-piperazin-1-ylbutan-1-one
CID 82086276
2-(2,3-dimethylphenoxy)-1-piperazin-1-ylethanone
CID 9156518
4-(2-methylphenoxy)-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119403750
1-(1,4-diazepan-1-yl)-3-(2,3-dimethylphenoxy)propan-1-one;hydrochloride
CID 119418568
4-(2-ethoxy-5-methylphenyl)-1-piperazin-1-ylbutan-1-one
CID 83933648
4-(2-ethyl-4-methoxyphenyl)-1-piperazin-1-ylbutan-1-one
CID 83941549
3-(2-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one;methane
CID 143559381
2-(3-methyl-2-pyridinyl)-1-piperazin-1-ylethanone
CID 107147060

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylphenyl)-1-piperazin-1-ylbutan-1-one?
The IUPAC name of 4-(2,3-dimethylphenyl)-1-piperazin-1-ylbutan-1-one (CID 83922013) is 4-(2,3-dimethylphenyl)-1-piperazin-1-ylbutan-1-one.
What is the SMILES notation for 4-(2,3-dimethylphenyl)-1-piperazin-1-ylbutan-1-one?
The canonical SMILES for 4-(2,3-dimethylphenyl)-1-piperazin-1-ylbutan-1-one is Cc1cccc(CCCC(=O)N2CCNCC2)c1C.
What is the InChIKey of 4-(2,3-dimethylphenyl)-1-piperazin-1-ylbutan-1-one?
The InChIKey is ZJWJPHWZVUZNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-13-5-3-6-15(14(13)2)7-4-8-16(19)18-11-9-17-10-12-18/h3,5-6,17H,4,7-12H2,1-2H3.
What are the key properties of 4-(2,3-dimethylphenyl)-1-piperazin-1-ylbutan-1-one?
4-(2,3-dimethylphenyl)-1-piperazin-1-ylbutan-1-one has a molecular weight of 260.38 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylphenyl)-1-piperazin-1-ylbutan-1-one is sourced from PubChem (CID 83922013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).