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

C21H32Cl2N2O2 — CID 18456229

IUPAC1-(4-chlorophenyl)-4-(4-heptan-4-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride
SMILESCCCC(CCC)N1CCN(C(=O)CCC(=O)c2ccc(Cl)cc2)CC1.Cl
InChIInChI=1S/C21H31ClN2O2.ClH/c1-3-5-19(6-4-2)23-13-15-24(16-14-23)21(26)12-11-20(25)17-7-9-18(22)10-8-17;/h7-10,19H,3-6,11-16H2,1-2H3;1H
InChIKeyXJVVSMBVDXMXEX-UHFFFAOYSA-N
MW415.41 g/mol
LogP4.84
Rot. Bonds9

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

1-(4-chlorophenyl)-4-(4-heptan-4-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride (PubChem CID 18456229) has the molecular formula C21H32Cl2N2O2 and a molecular weight of 415.41 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-(4-heptan-4-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-(4-heptan-4-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride
PubChem CID18456229
Molecular FormulaC21H32Cl2N2O2
Molecular Weight415.41 g/mol
Exact Mass414.18
IUPAC Name1-(4-chlorophenyl)-4-(4-heptan-4-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride
SMILESCCCC(CCC)N1CCN(C(=O)CCC(=O)c2ccc(Cl)cc2)CC1.Cl
InChIInChI=1S/C21H31ClN2O2.ClH/c1-3-5-19(6-4-2)23-13-15-24(16-14-23)21(26)12-11-20(25)17-7-9-18(22)10-8-17;/h7-10,19H,3-6,11-16H2,1-2H3;1H
InChIKeyXJVVSMBVDXMXEX-UHFFFAOYSA-N
XLogP4.84
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 54.84
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-heptan-4-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride?
The IUPAC name of 1-(4-chlorophenyl)-4-(4-heptan-4-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride (CID 18456229) is 1-(4-chlorophenyl)-4-(4-heptan-4-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride.
What is the SMILES notation for 1-(4-chlorophenyl)-4-(4-heptan-4-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride?
The canonical SMILES for 1-(4-chlorophenyl)-4-(4-heptan-4-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride is CCCC(CCC)N1CCN(C(=O)CCC(=O)c2ccc(Cl)cc2)CC1.Cl.
What is the InChIKey of 1-(4-chlorophenyl)-4-(4-heptan-4-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride?
The InChIKey is XJVVSMBVDXMXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN2O2.ClH/c1-3-5-19(6-4-2)23-13-15-24(16-14-23)21(26)12-11-20(25)17-7-9-18(22)10-8-17;/h7-10,19H,3-6,11-16H2,1-2H3;1H.
What are the key properties of 1-(4-chlorophenyl)-4-(4-heptan-4-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride?
1-(4-chlorophenyl)-4-(4-heptan-4-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride has a molecular weight of 415.41 g/mol, XLogP of 4.84, 9 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-heptan-4-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride is sourced from PubChem (CID 18456229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).