4-(4-chlorobenzoyl)-1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-2-one;hydrochloride

C26H31Cl2N3O3 — CID 24749960

IUPAC4-(4-chlorobenzoyl)-1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-2-one;hydrochloride
SMILESCl.O=C(c1ccc(Cl)cc1)N1CCN(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C(=O)C1
InChIInChI=1S/C26H30ClN3O3.ClH/c27-20-6-4-19(5-7-20)26(32)29-16-17-30(25(31)18-29)22-8-10-23(11-9-22)33-24-12-14-28(15-13-24)21-2-1-3-21;/h4-11,21,24H,1-3,12-18H2;1H
InChIKeyDFUGESMXMUMLJG-UHFFFAOYSA-N
MW504.46 g/mol
LogP4.65
Rot. Bonds5

About 4-(4-chlorobenzoyl)-1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-2-one;hydrochloride

4-(4-chlorobenzoyl)-1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-2-one;hydrochloride (PubChem CID 24749960) has the molecular formula C26H31Cl2N3O3 and a molecular weight of 504.46 g/mol. Its IUPAC name is 4-(4-chlorobenzoyl)-1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-2-one;hydrochloride.

Molecular Properties

Compound Name4-(4-chlorobenzoyl)-1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-2-one;hydrochloride
PubChem CID24749960
Molecular FormulaC26H31Cl2N3O3
Molecular Weight504.46 g/mol
Exact Mass503.17
IUPAC Name4-(4-chlorobenzoyl)-1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-2-one;hydrochloride
SMILESCl.O=C(c1ccc(Cl)cc1)N1CCN(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C(=O)C1
InChIInChI=1S/C26H30ClN3O3.ClH/c27-20-6-4-19(5-7-20)26(32)29-16-17-30(25(31)18-29)22-8-10-23(11-9-22)33-24-12-14-28(15-13-24)21-2-1-3-21;/h4-11,21,24H,1-3,12-18H2;1H
InChIKeyDFUGESMXMUMLJG-UHFFFAOYSA-N
XLogP4.65
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.46
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobenzoyl)-1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-2-one;hydrochloride?
The IUPAC name of 4-(4-chlorobenzoyl)-1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-2-one;hydrochloride (CID 24749960) is 4-(4-chlorobenzoyl)-1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-2-one;hydrochloride.
What is the SMILES notation for 4-(4-chlorobenzoyl)-1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-2-one;hydrochloride?
The canonical SMILES for 4-(4-chlorobenzoyl)-1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-2-one;hydrochloride is Cl.O=C(c1ccc(Cl)cc1)N1CCN(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C(=O)C1.
What is the InChIKey of 4-(4-chlorobenzoyl)-1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-2-one;hydrochloride?
The InChIKey is DFUGESMXMUMLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O3.ClH/c27-20-6-4-19(5-7-20)26(32)29-16-17-30(25(31)18-29)22-8-10-23(11-9-22)33-24-12-14-28(15-13-24)21-2-1-3-21;/h4-11,21,24H,1-3,12-18H2;1H.
What are the key properties of 4-(4-chlorobenzoyl)-1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-2-one;hydrochloride?
4-(4-chlorobenzoyl)-1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-2-one;hydrochloride has a molecular weight of 504.46 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobenzoyl)-1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-2-one;hydrochloride is sourced from PubChem (CID 24749960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).