1-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one

C19H28N2O2 — CID 110803941

IUPAC1-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCc1ccc(C)c(C(=O)N2CCN(C(=O)CC(C)(C)C)CC2)c1
InChIInChI=1S/C19H28N2O2/c1-14-6-7-15(2)16(12-14)18(23)21-10-8-20(9-11-21)17(22)13-19(3,4)5/h6-7,12H,8-11,13H2,1-5H3
InChIKeyKJELKRKMICTCEC-UHFFFAOYSA-N
MW316.45 g/mol
LogP3.02
Rot. Bonds2

About 1-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one

1-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 110803941) has the molecular formula C19H28N2O2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID110803941
Molecular FormulaC19H28N2O2
Molecular Weight316.45 g/mol
Exact Mass316.22
IUPAC Name1-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCc1ccc(C)c(C(=O)N2CCN(C(=O)CC(C)(C)C)CC2)c1
InChIInChI=1S/C19H28N2O2/c1-14-6-7-15(2)16(12-14)18(23)21-10-8-20(9-11-21)17(22)13-19(3,4)5/h6-7,12H,8-11,13H2,1-5H3
InChIKeyKJELKRKMICTCEC-UHFFFAOYSA-N
XLogP3.02
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110801295
(2,5-dimethylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 47122985
1-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 110814890
1-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 110809491
(2,5-dimethylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 8642232
[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 38911085
[4-(2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808553
(2,5-dimethylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2110630
1-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 110799323
1-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]butan-1-one
CID 110799984
3,3,3-trifluoro-1-[4-(2-methylbenzoyl)piperazin-1-yl]propan-1-one
CID 51099278
1,4-diazepan-1-yl-(2,5-dimethylphenyl)methanone
CID 18071803

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one (CID 110803941) is 1-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one is Cc1ccc(C)c(C(=O)N2CCN(C(=O)CC(C)(C)C)CC2)c1.
What is the InChIKey of 1-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is KJELKRKMICTCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-14-6-7-15(2)16(12-14)18(23)21-10-8-20(9-11-21)17(22)13-19(3,4)5/h6-7,12H,8-11,13H2,1-5H3.
What are the key properties of 1-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one?
1-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 316.45 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 110803941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).