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

C18H28N2O — CID 896385

IUPAC1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C18H28N2O/c1-5-16(6-2)18(21)20-12-10-19(11-13-20)17-9-7-8-14(3)15(17)4/h7-9,16H,5-6,10-13H2,1-4H3
InChIKeyXMCUBFUPOUYDBX-UHFFFAOYSA-N
MW288.44 g/mol
LogP3.39
Rot. Bonds4

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

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-ethylbutan-1-one (PubChem CID 896385) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-ethylbutan-1-one
PubChem CID896385
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C18H28N2O/c1-5-16(6-2)18(21)20-12-10-19(11-13-20)17-9-7-8-14(3)15(17)4/h7-9,16H,5-6,10-13H2,1-4H3
InChIKeyXMCUBFUPOUYDBX-UHFFFAOYSA-N
XLogP3.39
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-ethylbutan-1-one?
The IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-ethylbutan-1-one (CID 896385) is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-ethylbutan-1-one.
What is the SMILES notation for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-ethylbutan-1-one?
The canonical SMILES for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-ethylbutan-1-one is CCC(CC)C(=O)N1CCN(c2cccc(C)c2C)CC1.
What is the InChIKey of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-ethylbutan-1-one?
The InChIKey is XMCUBFUPOUYDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-5-16(6-2)18(21)20-12-10-19(11-13-20)17-9-7-8-14(3)15(17)4/h7-9,16H,5-6,10-13H2,1-4H3.
What are the key properties of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-ethylbutan-1-one?
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-ethylbutan-1-one has a molecular weight of 288.44 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-ethylbutan-1-one is sourced from PubChem (CID 896385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).