1-[4-(4-cyclopropylbenzoyl)piperazin-1-yl]-3-ethylhexan-1-one

C22H32N2O2 — CID 166369935

IUPAC1-[4-(4-cyclopropylbenzoyl)piperazin-1-yl]-3-ethylhexan-1-one
SMILESCCCC(CC)CC(=O)N1CCN(C(=O)c2ccc(C3CC3)cc2)CC1
InChIInChI=1S/C22H32N2O2/c1-3-5-17(4-2)16-21(25)23-12-14-24(15-13-23)22(26)20-10-8-19(9-11-20)18-6-7-18/h8-11,17-18H,3-7,12-16H2,1-2H3
InChIKeyQBZQGZDJVRPASI-UHFFFAOYSA-N
MW356.51 g/mol
LogP4.06
Rot. Bonds7

About 1-[4-(4-cyclopropylbenzoyl)piperazin-1-yl]-3-ethylhexan-1-one

1-[4-(4-cyclopropylbenzoyl)piperazin-1-yl]-3-ethylhexan-1-one (PubChem CID 166369935) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is 1-[4-(4-cyclopropylbenzoyl)piperazin-1-yl]-3-ethylhexan-1-one.

Molecular Properties

Compound Name1-[4-(4-cyclopropylbenzoyl)piperazin-1-yl]-3-ethylhexan-1-one
PubChem CID166369935
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC Name1-[4-(4-cyclopropylbenzoyl)piperazin-1-yl]-3-ethylhexan-1-one
SMILESCCCC(CC)CC(=O)N1CCN(C(=O)c2ccc(C3CC3)cc2)CC1
InChIInChI=1S/C22H32N2O2/c1-3-5-17(4-2)16-21(25)23-12-14-24(15-13-23)22(26)20-10-8-19(9-11-20)18-6-7-18/h8-11,17-18H,3-7,12-16H2,1-2H3
InChIKeyQBZQGZDJVRPASI-UHFFFAOYSA-N
XLogP4.06
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(4-cyclohexylbenzoyl)piperazin-1-yl]ethanone
CID 110761379
(4-cyclohexylphenyl)-pyrrolidin-1-ylmethanone
CID 78791688
2-[4-(4-cyclohexylbenzoyl)piperazin-1-yl]-N-propylacetamide
CID 134014588
(4-cyclohexylphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 86877330
3-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]butan-1-one
CID 110365425
[4-[(1S)-3-ethylcyclopentyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 70824841
N-tert-butyl-4-(4-cyclohexylbenzoyl)piperazine-1-carboxamide
CID 110812367
1-(4-cyclobutylphenyl)-2-methylbutan-1-one
CID 116505591
(4-aminopiperidin-1-yl)-(4-cyclohexylphenyl)methanone;hydrochloride
CID 119372876
1-(4-cyclobutylbenzoyl)-N-methyl-N-propan-2-ylpiperidine-4-carboxamide
CID 91652591
1-(3-ethylheptanoyl)piperidine-4-carboxylic acid
CID 119166750
1-[4-(4-bromophenyl)piperidin-1-yl]-3-methylbutan-1-one
CID 71170432

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-cyclopropylbenzoyl)piperazin-1-yl]-3-ethylhexan-1-one?
The IUPAC name of 1-[4-(4-cyclopropylbenzoyl)piperazin-1-yl]-3-ethylhexan-1-one (CID 166369935) is 1-[4-(4-cyclopropylbenzoyl)piperazin-1-yl]-3-ethylhexan-1-one.
What is the SMILES notation for 1-[4-(4-cyclopropylbenzoyl)piperazin-1-yl]-3-ethylhexan-1-one?
The canonical SMILES for 1-[4-(4-cyclopropylbenzoyl)piperazin-1-yl]-3-ethylhexan-1-one is CCCC(CC)CC(=O)N1CCN(C(=O)c2ccc(C3CC3)cc2)CC1.
What is the InChIKey of 1-[4-(4-cyclopropylbenzoyl)piperazin-1-yl]-3-ethylhexan-1-one?
The InChIKey is QBZQGZDJVRPASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2/c1-3-5-17(4-2)16-21(25)23-12-14-24(15-13-23)22(26)20-10-8-19(9-11-20)18-6-7-18/h8-11,17-18H,3-7,12-16H2,1-2H3.
What are the key properties of 1-[4-(4-cyclopropylbenzoyl)piperazin-1-yl]-3-ethylhexan-1-one?
1-[4-(4-cyclopropylbenzoyl)piperazin-1-yl]-3-ethylhexan-1-one has a molecular weight of 356.51 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-cyclopropylbenzoyl)piperazin-1-yl]-3-ethylhexan-1-one is sourced from PubChem (CID 166369935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).