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

C17H23ClN2O2 — CID 110709754

IUPAC1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CN1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H23ClN2O2/c1-17(2,3)15(21)12-19-8-10-20(11-9-19)16(22)13-4-6-14(18)7-5-13/h4-7H,8-12H2,1-3H3
InChIKeyHASJNOBRWIFLSM-UHFFFAOYSA-N
MW322.84 g/mol
LogP2.71
Rot. Bonds3

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

1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3,3-dimethylbutan-2-one (PubChem CID 110709754) has the molecular formula C17H23ClN2O2 and a molecular weight of 322.84 g/mol. Its IUPAC name is 1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
PubChem CID110709754
Molecular FormulaC17H23ClN2O2
Molecular Weight322.84 g/mol
Exact Mass322.14
IUPAC Name1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CN1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H23ClN2O2/c1-17(2,3)15(21)12-19-8-10-20(11-9-19)16(22)13-4-6-14(18)7-5-13/h4-7H,8-12H2,1-3H3
InChIKeyHASJNOBRWIFLSM-UHFFFAOYSA-N
XLogP2.71
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 110709736
1-[4-[2-(4-chlorophenyl)-2-oxoethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110358779
1-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 110741465
2-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 71873173
(4-chlorophenyl)-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone
CID 113073693
2-amino-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-methylpentan-1-one
CID 119704901
N-(4-chlorophenyl)-2-[4-(4-ethylbenzoyl)piperazin-1-yl]acetamide
CID 35125248
2-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110658667
2-[4-(4-chlorobenzoyl)piperazin-1-yl]-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 55551039
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 27799031
[4-[2-(benzylideneamino)ethyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 2822210
[4-(4-chlorobenzoyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 110802860

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3,3-dimethylbutan-2-one (CID 110709754) is 1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)CN1CCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3,3-dimethylbutan-2-one?
The InChIKey is HASJNOBRWIFLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O2/c1-17(2,3)15(21)12-19-8-10-20(11-9-19)16(22)13-4-6-14(18)7-5-13/h4-7H,8-12H2,1-3H3.
What are the key properties of 1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3,3-dimethylbutan-2-one?
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3,3-dimethylbutan-2-one has a molecular weight of 322.84 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 110709754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).