1-[4-(2-methylbenzoyl)piperazin-1-yl]butan-1-one

C16H22N2O2 — CID 110365357

IUPAC1-[4-(2-methylbenzoyl)piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(C(=O)c2ccccc2C)CC1
InChIInChI=1S/C16H22N2O2/c1-3-6-15(19)17-9-11-18(12-10-17)16(20)14-8-5-4-7-13(14)2/h4-5,7-8H,3,6,9-12H2,1-2H3
InChIKeyKFEUJFHFQOTFGX-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.08
Rot. Bonds3

About 1-[4-(2-methylbenzoyl)piperazin-1-yl]butan-1-one

1-[4-(2-methylbenzoyl)piperazin-1-yl]butan-1-one (PubChem CID 110365357) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-[4-(2-methylbenzoyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(2-methylbenzoyl)piperazin-1-yl]butan-1-one
PubChem CID110365357
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-[4-(2-methylbenzoyl)piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(C(=O)c2ccccc2C)CC1
InChIInChI=1S/C16H22N2O2/c1-3-6-15(19)17-9-11-18(12-10-17)16(20)14-8-5-4-7-13(14)2/h4-5,7-8H,3,6,9-12H2,1-2H3
InChIKeyKFEUJFHFQOTFGX-UHFFFAOYSA-N
XLogP2.08
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-[4-(2-methylbenzoyl)piperazin-1-yl]-3-oxopropanoate
CID 58032917
1-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]butan-1-one
CID 110799984
ethyl 4-(2-methylbenzoyl)piperazine-1-carboxylate
CID 969363
3,3,3-trifluoro-1-[4-(2-methylbenzoyl)piperazin-1-yl]propan-1-one
CID 51099278
(2-methylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 904148
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108547863
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108546084
1-[4-(2-hydroxybenzoyl)piperazin-1-yl]pentan-1-one
CID 108534806
2-ethyl-1-[4-(2-methylbenzoyl)piperazin-1-yl]butan-1-one
CID 110365362
azepan-1-yl-(2-methylphenyl)methanone
CID 4616576
3-(4-fluorophenyl)-1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798237
1-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 110796698

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylbenzoyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-(2-methylbenzoyl)piperazin-1-yl]butan-1-one (CID 110365357) is 1-[4-(2-methylbenzoyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(2-methylbenzoyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(2-methylbenzoyl)piperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(C(=O)c2ccccc2C)CC1.
What is the InChIKey of 1-[4-(2-methylbenzoyl)piperazin-1-yl]butan-1-one?
The InChIKey is KFEUJFHFQOTFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-3-6-15(19)17-9-11-18(12-10-17)16(20)14-8-5-4-7-13(14)2/h4-5,7-8H,3,6,9-12H2,1-2H3.
What are the key properties of 1-[4-(2-methylbenzoyl)piperazin-1-yl]butan-1-one?
1-[4-(2-methylbenzoyl)piperazin-1-yl]butan-1-one has a molecular weight of 274.36 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylbenzoyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 110365357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).