2-(3-benzoylphenyl)-1-(4-cycloheptylpiperazin-1-yl)ethanone

C26H32N2O2 — CID 12805065

IUPAC2-(3-benzoylphenyl)-1-(4-cycloheptylpiperazin-1-yl)ethanone
SMILESO=C(c1ccccc1)c1cccc(CC(=O)N2CCN(C3CCCCCC3)CC2)c1
InChIInChI=1S/C26H32N2O2/c29-25(28-17-15-27(16-18-28)24-13-6-1-2-7-14-24)20-21-9-8-12-23(19-21)26(30)22-10-4-3-5-11-22/h3-5,8-12,19,24H,1-2,6-7,13-18,20H2
InChIKeyROEHZHRACOJMGQ-UHFFFAOYSA-N
MW404.55 g/mol
LogP4.33
Rot. Bonds5

About 2-(3-benzoylphenyl)-1-(4-cycloheptylpiperazin-1-yl)ethanone

2-(3-benzoylphenyl)-1-(4-cycloheptylpiperazin-1-yl)ethanone (PubChem CID 12805065) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is 2-(3-benzoylphenyl)-1-(4-cycloheptylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-benzoylphenyl)-1-(4-cycloheptylpiperazin-1-yl)ethanone
PubChem CID12805065
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Name2-(3-benzoylphenyl)-1-(4-cycloheptylpiperazin-1-yl)ethanone
SMILESO=C(c1ccccc1)c1cccc(CC(=O)N2CCN(C3CCCCCC3)CC2)c1
InChIInChI=1S/C26H32N2O2/c29-25(28-17-15-27(16-18-28)24-13-6-1-2-7-14-24)20-21-9-8-12-23(19-21)26(30)22-10-4-3-5-11-22/h3-5,8-12,19,24H,1-2,6-7,13-18,20H2
InChIKeyROEHZHRACOJMGQ-UHFFFAOYSA-N
XLogP4.33
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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1-[4-(azepan-1-yl)piperidin-1-yl]-2-phenylethanone
CID 1121449
1-(4-cyclopentylpiperazin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 18456279
1-(4-cyclohexylpiperazin-1-yl)-2-(2-phenylmethoxyphenyl)ethanone
CID 18456376
1-(4-cyclohexylpiperazin-1-yl)-2-(2-methylphenyl)ethanone
CID 17145729
2-(2-bromophenyl)-1-(4-cycloheptylpiperazin-1-yl)ethanone
CID 113074946
1-(4-cyclohexylpiperazin-1-yl)-2-(2-fluorophenyl)ethanone
CID 113073065
oxalic acid;2-phenyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 2912760
1-(4-cyclopentylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 110708885
1-(4-cyclopentylpiperazin-1-yl)-2-(2-methylphenyl)ethanone
CID 110708909
1-[4-(3-methylcyclohexyl)piperazin-1-yl]-2-phenylethanone;oxalic acid
CID 17366301
1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 57442714

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzoylphenyl)-1-(4-cycloheptylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(3-benzoylphenyl)-1-(4-cycloheptylpiperazin-1-yl)ethanone (CID 12805065) is 2-(3-benzoylphenyl)-1-(4-cycloheptylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(3-benzoylphenyl)-1-(4-cycloheptylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(3-benzoylphenyl)-1-(4-cycloheptylpiperazin-1-yl)ethanone is O=C(c1ccccc1)c1cccc(CC(=O)N2CCN(C3CCCCCC3)CC2)c1.
What is the InChIKey of 2-(3-benzoylphenyl)-1-(4-cycloheptylpiperazin-1-yl)ethanone?
The InChIKey is ROEHZHRACOJMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2/c29-25(28-17-15-27(16-18-28)24-13-6-1-2-7-14-24)20-21-9-8-12-23(19-21)26(30)22-10-4-3-5-11-22/h3-5,8-12,19,24H,1-2,6-7,13-18,20H2.
What are the key properties of 2-(3-benzoylphenyl)-1-(4-cycloheptylpiperazin-1-yl)ethanone?
2-(3-benzoylphenyl)-1-(4-cycloheptylpiperazin-1-yl)ethanone has a molecular weight of 404.55 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzoylphenyl)-1-(4-cycloheptylpiperazin-1-yl)ethanone is sourced from PubChem (CID 12805065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).