1-(4-chlorophenyl)-4-(4-cyclohexylpiperazin-1-yl)butane-1,4-dione;hydrochloride

C20H28Cl2N2O2 — CID 18456234

IUPAC1-(4-chlorophenyl)-4-(4-cyclohexylpiperazin-1-yl)butane-1,4-dione;hydrochloride
SMILESCl.O=C(CCC(=O)N1CCN(C2CCCCC2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C20H27ClN2O2.ClH/c21-17-8-6-16(7-9-17)19(24)10-11-20(25)23-14-12-22(13-15-23)18-4-2-1-3-5-18;/h6-9,18H,1-5,10-15H2;1H
InChIKeyFUPZCVRGFQLYCK-UHFFFAOYSA-N
MW399.36 g/mol
LogP4.20
Rot. Bonds5

About 1-(4-chlorophenyl)-4-(4-cyclohexylpiperazin-1-yl)butane-1,4-dione;hydrochloride

1-(4-chlorophenyl)-4-(4-cyclohexylpiperazin-1-yl)butane-1,4-dione;hydrochloride (PubChem CID 18456234) has the molecular formula C20H28Cl2N2O2 and a molecular weight of 399.36 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-(4-cyclohexylpiperazin-1-yl)butane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-(4-cyclohexylpiperazin-1-yl)butane-1,4-dione;hydrochloride
PubChem CID18456234
Molecular FormulaC20H28Cl2N2O2
Molecular Weight399.36 g/mol
Exact Mass398.15
IUPAC Name1-(4-chlorophenyl)-4-(4-cyclohexylpiperazin-1-yl)butane-1,4-dione;hydrochloride
SMILESCl.O=C(CCC(=O)N1CCN(C2CCCCC2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C20H27ClN2O2.ClH/c21-17-8-6-16(7-9-17)19(24)10-11-20(25)23-14-12-22(13-15-23)18-4-2-1-3-5-18;/h6-9,18H,1-5,10-15H2;1H
InChIKeyFUPZCVRGFQLYCK-UHFFFAOYSA-N
XLogP4.20
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Amiperone
CID 71101
1-(4-Chloro-phenyl)-4-[4-(1-ethyl-propyl)-piperazin-1-yl]-butane-1,4-dione
CID 11450972
1-(4-Chlorophenyl)-4-[4-(2-methylbutan-2-yl)piperazin-1-yl]butane-1,4-dione;hydrochloride
CID 18456227
1-(4-Chlorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride
CID 18456228
Ethyl 4-[3-(4-chlorophenyl)-3-oxopropyl]piperazine-1-carboxylate
CID 6603510
1-[4-(4-Chlorobenzoyl)piperidin-1-yl]ethanone
CID 544682
1-Propanone, 1-(4-chlorophenyl)-3-(1-piperidinyl)-, hydrochloride
CID 199915
Cloroperone Hydrochloride
CID 41535
Cloroperone
CID 41536
(1-But-3-enoylpiperidin-3-yl)(4-chlorophenyl)methanone
CID 23723418
[4-(4-Chloro-benzoyl)-piperidin-1-yl]-phenyl-methanone
CID 1437817
[4-(4-Chloro-benzoyl)-piperidin-1-yl]-p-tolyl-methanone
CID 1437819

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-(4-cyclohexylpiperazin-1-yl)butane-1,4-dione;hydrochloride?
The IUPAC name of 1-(4-chlorophenyl)-4-(4-cyclohexylpiperazin-1-yl)butane-1,4-dione;hydrochloride (CID 18456234) is 1-(4-chlorophenyl)-4-(4-cyclohexylpiperazin-1-yl)butane-1,4-dione;hydrochloride.
What is the SMILES notation for 1-(4-chlorophenyl)-4-(4-cyclohexylpiperazin-1-yl)butane-1,4-dione;hydrochloride?
The canonical SMILES for 1-(4-chlorophenyl)-4-(4-cyclohexylpiperazin-1-yl)butane-1,4-dione;hydrochloride is Cl.O=C(CCC(=O)N1CCN(C2CCCCC2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-(4-cyclohexylpiperazin-1-yl)butane-1,4-dione;hydrochloride?
The InChIKey is FUPZCVRGFQLYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O2.ClH/c21-17-8-6-16(7-9-17)19(24)10-11-20(25)23-14-12-22(13-15-23)18-4-2-1-3-5-18;/h6-9,18H,1-5,10-15H2;1H.
What are the key properties of 1-(4-chlorophenyl)-4-(4-cyclohexylpiperazin-1-yl)butane-1,4-dione;hydrochloride?
1-(4-chlorophenyl)-4-(4-cyclohexylpiperazin-1-yl)butane-1,4-dione;hydrochloride has a molecular weight of 399.36 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-(4-cyclohexylpiperazin-1-yl)butane-1,4-dione;hydrochloride is sourced from PubChem (CID 18456234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).