1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione

C25H36N2O3 — CID 55689729

IUPAC1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
SMILESCC(C)Cc1ccc(C(=O)CCC(=O)N2CCN(C(=O)CC3CCCC3)CC2)cc1
InChIInChI=1S/C25H36N2O3/c1-19(2)17-21-7-9-22(10-8-21)23(28)11-12-24(29)26-13-15-27(16-14-26)25(30)18-20-5-3-4-6-20/h7-10,19-20H,3-6,11-18H2,1-2H3
InChIKeyDQVNVJWIKURJBB-UHFFFAOYSA-N
MW412.57 g/mol
LogP4.10
Rot. Bonds8

About 1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione

1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione (PubChem CID 55689729) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is 1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
PubChem CID55689729
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC Name1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
SMILESCC(C)Cc1ccc(C(=O)CCC(=O)N2CCN(C(=O)CC3CCCC3)CC2)cc1
InChIInChI=1S/C25H36N2O3/c1-19(2)17-21-7-9-22(10-8-21)23(28)11-12-24(29)26-13-15-27(16-14-26)25(30)18-20-5-3-4-6-20/h7-10,19-20H,3-6,11-18H2,1-2H3
InChIKeyDQVNVJWIKURJBB-UHFFFAOYSA-N
XLogP4.10
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
CID 55689728
1-(3-hydroxypiperidin-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
CID 110890167
1-(1,4-diazepan-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride
CID 119416709
1-[4-(2-methylpropyl)phenyl]-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione
CID 52587966
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
CID 119637490
1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one
CID 55774407
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
CID 78873380
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride
CID 119633025
2-[4-[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 52588049
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide
CID 55689710
1-[4-(2-methylpropyl)phenyl]-3-sulfanylpropan-1-one
CID 94684203
1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione
CID 55631701

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione?
The IUPAC name of 1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione (CID 55689729) is 1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione.
What is the SMILES notation for 1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione?
The canonical SMILES for 1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione is CC(C)Cc1ccc(C(=O)CCC(=O)N2CCN(C(=O)CC3CCCC3)CC2)cc1.
What is the InChIKey of 1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione?
The InChIKey is DQVNVJWIKURJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3/c1-19(2)17-21-7-9-22(10-8-21)23(28)11-12-24(29)26-13-15-27(16-14-26)25(30)18-20-5-3-4-6-20/h7-10,19-20H,3-6,11-18H2,1-2H3.
What are the key properties of 1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione?
1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione has a molecular weight of 412.57 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione is sourced from PubChem (CID 55689729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).