1-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione

C25H27ClN2O3 — CID 55551472

IUPAC1-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C25H27ClN2O3/c26-22-9-7-19(8-10-22)25(31)28-15-13-27(14-16-28)24(30)12-11-23(29)21-6-5-18-3-1-2-4-20(18)17-21/h5-10,17H,1-4,11-16H2
InChIKeyCYGMMZWDOHQAQI-UHFFFAOYSA-N
MW438.96 g/mol
LogP4.17
Rot. Bonds5

About 1-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione

1-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione (PubChem CID 55551472) has the molecular formula C25H27ClN2O3 and a molecular weight of 438.96 g/mol. Its IUPAC name is 1-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
PubChem CID55551472
Molecular FormulaC25H27ClN2O3
Molecular Weight438.96 g/mol
Exact Mass438.17
IUPAC Name1-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C25H27ClN2O3/c26-22-9-7-19(8-10-22)25(31)28-15-13-27(14-16-28)24(30)12-11-23(29)21-6-5-18-3-1-2-4-20(18)17-21/h5-10,17H,1-4,11-16H2
InChIKeyCYGMMZWDOHQAQI-UHFFFAOYSA-N
XLogP4.17
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione with MolForge

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Related Compounds

1-(aziridin-1-yl)-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
CID 82117888
1-[4-(4-methoxybenzoyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 38321798
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 78849998
1-(4-pyridin-4-ylpiperazin-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 9255229
1-[2-[4-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 55821153
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
CID 38391869
1-(4-chlorophenyl)-4-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]butane-1,4-dione
CID 55587847
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
CID 55506793
1-[4-(aminomethyl)piperidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione;hydrochloride
CID 119423982
4-oxo-N-[4-(pyrrolidine-1-carbonyl)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 55532448
N-[(4-chlorophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide
CID 30855920
1-(4-aminopiperidin-1-yl)-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione;hydrochloride
CID 119373561

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione?
The IUPAC name of 1-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione (CID 55551472) is 1-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione.
What is the SMILES notation for 1-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione?
The canonical SMILES for 1-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione is O=C(CCC(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccc2c(c1)CCCC2.
What is the InChIKey of 1-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione?
The InChIKey is CYGMMZWDOHQAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O3/c26-22-9-7-19(8-10-22)25(31)28-15-13-27(14-16-28)24(30)12-11-23(29)21-6-5-18-3-1-2-4-20(18)17-21/h5-10,17H,1-4,11-16H2.
What are the key properties of 1-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione?
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione has a molecular weight of 438.96 g/mol, XLogP of 4.17, 5 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]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione is sourced from PubChem (CID 55551472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).