1-(2,3-dimethylpiperazin-1-yl)-2-phenylbutan-1-one

C16H24N2O — CID 120613617

IUPAC1-(2,3-dimethylpiperazin-1-yl)-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCNC(C)C1C)c1ccccc1
InChIInChI=1S/C16H24N2O/c1-4-15(14-8-6-5-7-9-14)16(19)18-11-10-17-12(2)13(18)3/h5-9,12-13,15,17H,4,10-11H2,1-3H3
InChIKeyOHHXAUZDEJVLBU-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.39
Rot. Bonds3

About 1-(2,3-dimethylpiperazin-1-yl)-2-phenylbutan-1-one

1-(2,3-dimethylpiperazin-1-yl)-2-phenylbutan-1-one (PubChem CID 120613617) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 1-(2,3-dimethylpiperazin-1-yl)-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-(2,3-dimethylpiperazin-1-yl)-2-phenylbutan-1-one
PubChem CID120613617
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name1-(2,3-dimethylpiperazin-1-yl)-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCNC(C)C1C)c1ccccc1
InChIInChI=1S/C16H24N2O/c1-4-15(14-8-6-5-7-9-14)16(19)18-11-10-17-12(2)13(18)3/h5-9,12-13,15,17H,4,10-11H2,1-3H3
InChIKeyOHHXAUZDEJVLBU-UHFFFAOYSA-N
XLogP2.39
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-methylpiperazin-1-yl)-2-phenylbutan-1-one
CID 62673993
1-(3-methylpiperazin-1-yl)-2-phenylbutan-1-one;hydrochloride
CID 119579782
1-(2,3-dimethylpiperazin-1-yl)-4-methyl-3-phenylpentan-1-one
CID 120571964
N-[3-(2,3-dimethylpiperazin-1-yl)-3-oxo-1-phenylpropyl]acetamide;hydrochloride
CID 120573189
benzyl 2,3-dimethylpiperazine-1-carboxylate
CID 66936127
2,3-dimethylpiperazine-1-carboxylic acid
CID 126753910
1-(2,3-dimethylpiperazin-1-yl)-2-ethylhexan-1-one
CID 120613615
1-[2-(2-methoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one
CID 120733699
2-phenyl-1-(2-phenyl-1,3-thiazolidin-3-yl)butan-1-one
CID 122329135
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one;hydrochloride
CID 120607621
1-(2,6-dimethylpiperidin-1-yl)-2-phenylbutan-1-one
CID 5143900
1-(2,3-dimethylpiperazin-1-yl)-3-(3-fluorophenyl)-2-methylpropan-1-one;hydrochloride
CID 120571034

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylpiperazin-1-yl)-2-phenylbutan-1-one?
The IUPAC name of 1-(2,3-dimethylpiperazin-1-yl)-2-phenylbutan-1-one (CID 120613617) is 1-(2,3-dimethylpiperazin-1-yl)-2-phenylbutan-1-one.
What is the SMILES notation for 1-(2,3-dimethylpiperazin-1-yl)-2-phenylbutan-1-one?
The canonical SMILES for 1-(2,3-dimethylpiperazin-1-yl)-2-phenylbutan-1-one is CCC(C(=O)N1CCNC(C)C1C)c1ccccc1.
What is the InChIKey of 1-(2,3-dimethylpiperazin-1-yl)-2-phenylbutan-1-one?
The InChIKey is OHHXAUZDEJVLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-4-15(14-8-6-5-7-9-14)16(19)18-11-10-17-12(2)13(18)3/h5-9,12-13,15,17H,4,10-11H2,1-3H3.
What are the key properties of 1-(2,3-dimethylpiperazin-1-yl)-2-phenylbutan-1-one?
1-(2,3-dimethylpiperazin-1-yl)-2-phenylbutan-1-one has a molecular weight of 260.38 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylpiperazin-1-yl)-2-phenylbutan-1-one is sourced from PubChem (CID 120613617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).