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

C21H30Cl2N2O2 — CID 18456233

IUPAC1-(4-chlorophenyl)-4-(4-cycloheptylpiperazin-1-yl)butane-1,4-dione;hydrochloride
SMILESCl.O=C(CCC(=O)N1CCN(C2CCCCCC2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C21H29ClN2O2.ClH/c22-18-9-7-17(8-10-18)20(25)11-12-21(26)24-15-13-23(14-16-24)19-5-3-1-2-4-6-19;/h7-10,19H,1-6,11-16H2;1H
InChIKeyMZSUIUYJTFQBJZ-UHFFFAOYSA-N
MW413.39 g/mol
LogP4.59
Rot. Bonds5

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

1-(4-chlorophenyl)-4-(4-cycloheptylpiperazin-1-yl)butane-1,4-dione;hydrochloride (PubChem CID 18456233) has the molecular formula C21H30Cl2N2O2 and a molecular weight of 413.39 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-(4-cycloheptylpiperazin-1-yl)butane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-(4-cycloheptylpiperazin-1-yl)butane-1,4-dione;hydrochloride
PubChem CID18456233
Molecular FormulaC21H30Cl2N2O2
Molecular Weight413.39 g/mol
Exact Mass412.17
IUPAC Name1-(4-chlorophenyl)-4-(4-cycloheptylpiperazin-1-yl)butane-1,4-dione;hydrochloride
SMILESCl.O=C(CCC(=O)N1CCN(C2CCCCCC2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C21H29ClN2O2.ClH/c22-18-9-7-17(8-10-18)20(25)11-12-21(26)24-15-13-23(14-16-24)19-5-3-1-2-4-6-19;/h7-10,19H,1-6,11-16H2;1H
InChIKeyMZSUIUYJTFQBJZ-UHFFFAOYSA-N
XLogP4.59
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-(4-cycloheptylpiperazin-1-yl)butane-1,4-dione;hydrochloride?
The IUPAC name of 1-(4-chlorophenyl)-4-(4-cycloheptylpiperazin-1-yl)butane-1,4-dione;hydrochloride (CID 18456233) is 1-(4-chlorophenyl)-4-(4-cycloheptylpiperazin-1-yl)butane-1,4-dione;hydrochloride.
What is the SMILES notation for 1-(4-chlorophenyl)-4-(4-cycloheptylpiperazin-1-yl)butane-1,4-dione;hydrochloride?
The canonical SMILES for 1-(4-chlorophenyl)-4-(4-cycloheptylpiperazin-1-yl)butane-1,4-dione;hydrochloride is Cl.O=C(CCC(=O)N1CCN(C2CCCCCC2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-(4-cycloheptylpiperazin-1-yl)butane-1,4-dione;hydrochloride?
The InChIKey is MZSUIUYJTFQBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O2.ClH/c22-18-9-7-17(8-10-18)20(25)11-12-21(26)24-15-13-23(14-16-24)19-5-3-1-2-4-6-19;/h7-10,19H,1-6,11-16H2;1H.
What are the key properties of 1-(4-chlorophenyl)-4-(4-cycloheptylpiperazin-1-yl)butane-1,4-dione;hydrochloride?
1-(4-chlorophenyl)-4-(4-cycloheptylpiperazin-1-yl)butane-1,4-dione;hydrochloride has a molecular weight of 413.39 g/mol, XLogP of 4.59, 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-cycloheptylpiperazin-1-yl)butane-1,4-dione;hydrochloride is sourced from PubChem (CID 18456233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).