1-(3,5-dimethylpiperazin-1-yl)-3-(2-methylphenyl)butan-1-one

C17H26N2O — CID 119564314

IUPAC1-(3,5-dimethylpiperazin-1-yl)-3-(2-methylphenyl)butan-1-one
SMILESCc1ccccc1C(C)CC(=O)N1CC(C)NC(C)C1
InChIInChI=1S/C17H26N2O/c1-12-7-5-6-8-16(12)13(2)9-17(20)19-10-14(3)18-15(4)11-19/h5-8,13-15,18H,9-11H2,1-4H3
InChIKeyCOIKARZCTHFCFS-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.70
Rot. Bonds3

About 1-(3,5-dimethylpiperazin-1-yl)-3-(2-methylphenyl)butan-1-one

1-(3,5-dimethylpiperazin-1-yl)-3-(2-methylphenyl)butan-1-one (PubChem CID 119564314) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-(3,5-dimethylpiperazin-1-yl)-3-(2-methylphenyl)butan-1-one.

Molecular Properties

Compound Name1-(3,5-dimethylpiperazin-1-yl)-3-(2-methylphenyl)butan-1-one
PubChem CID119564314
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name1-(3,5-dimethylpiperazin-1-yl)-3-(2-methylphenyl)butan-1-one
SMILESCc1ccccc1C(C)CC(=O)N1CC(C)NC(C)C1
InChIInChI=1S/C17H26N2O/c1-12-7-5-6-8-16(12)13(2)9-17(20)19-10-14(3)18-15(4)11-19/h5-8,13-15,18H,9-11H2,1-4H3
InChIKeyCOIKARZCTHFCFS-UHFFFAOYSA-N
XLogP2.70
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylpiperazin-1-yl)-3-(2-methylphenyl)butan-1-one?
The IUPAC name of 1-(3,5-dimethylpiperazin-1-yl)-3-(2-methylphenyl)butan-1-one (CID 119564314) is 1-(3,5-dimethylpiperazin-1-yl)-3-(2-methylphenyl)butan-1-one.
What is the SMILES notation for 1-(3,5-dimethylpiperazin-1-yl)-3-(2-methylphenyl)butan-1-one?
The canonical SMILES for 1-(3,5-dimethylpiperazin-1-yl)-3-(2-methylphenyl)butan-1-one is Cc1ccccc1C(C)CC(=O)N1CC(C)NC(C)C1.
What is the InChIKey of 1-(3,5-dimethylpiperazin-1-yl)-3-(2-methylphenyl)butan-1-one?
The InChIKey is COIKARZCTHFCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-12-7-5-6-8-16(12)13(2)9-17(20)19-10-14(3)18-15(4)11-19/h5-8,13-15,18H,9-11H2,1-4H3.
What are the key properties of 1-(3,5-dimethylpiperazin-1-yl)-3-(2-methylphenyl)butan-1-one?
1-(3,5-dimethylpiperazin-1-yl)-3-(2-methylphenyl)butan-1-one has a molecular weight of 274.41 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylpiperazin-1-yl)-3-(2-methylphenyl)butan-1-one is sourced from PubChem (CID 119564314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).