1-(4-chlorophenyl)-4-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]butane-1,4-dione;hydrochloride

C19H24Cl2N2O2 — CID 18456226

IUPAC1-(4-chlorophenyl)-4-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]butane-1,4-dione;hydrochloride
SMILESC#CC(C)(C)N1CCN(C(=O)CCC(=O)c2ccc(Cl)cc2)CC1.Cl
InChIInChI=1S/C19H23ClN2O2.ClH/c1-4-19(2,3)22-13-11-21(12-14-22)18(24)10-9-17(23)15-5-7-16(20)8-6-15;/h1,5-8H,9-14H2,2-3H3;1H
InChIKeyRNKMGMDCLOSCDL-UHFFFAOYSA-N
MW383.32 g/mol
LogP3.28
Rot. Bonds5

About 1-(4-chlorophenyl)-4-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]butane-1,4-dione;hydrochloride

1-(4-chlorophenyl)-4-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]butane-1,4-dione;hydrochloride (PubChem CID 18456226) has the molecular formula C19H24Cl2N2O2 and a molecular weight of 383.32 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]butane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]butane-1,4-dione;hydrochloride
PubChem CID18456226
Molecular FormulaC19H24Cl2N2O2
Molecular Weight383.32 g/mol
Exact Mass382.12
IUPAC Name1-(4-chlorophenyl)-4-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]butane-1,4-dione;hydrochloride
SMILESC#CC(C)(C)N1CCN(C(=O)CCC(=O)c2ccc(Cl)cc2)CC1.Cl
InChIInChI=1S/C19H23ClN2O2.ClH/c1-4-19(2,3)22-13-11-21(12-14-22)18(24)10-9-17(23)15-5-7-16(20)8-6-15;/h1,5-8H,9-14H2,2-3H3;1H
InChIKeyRNKMGMDCLOSCDL-UHFFFAOYSA-N
XLogP3.28
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(4-chlorophenyl)-4-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]butane-1,4-dione;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]butane-1,4-dione;hydrochloride?
The IUPAC name of 1-(4-chlorophenyl)-4-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]butane-1,4-dione;hydrochloride (CID 18456226) is 1-(4-chlorophenyl)-4-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]butane-1,4-dione;hydrochloride.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]butane-1,4-dione;hydrochloride?
The canonical SMILES for 1-(4-chlorophenyl)-4-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]butane-1,4-dione;hydrochloride is C#CC(C)(C)N1CCN(C(=O)CCC(=O)c2ccc(Cl)cc2)CC1.Cl.
What is the InChIKey of 1-(4-chlorophenyl)-4-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]butane-1,4-dione;hydrochloride?
The InChIKey is RNKMGMDCLOSCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O2.ClH/c1-4-19(2,3)22-13-11-21(12-14-22)18(24)10-9-17(23)15-5-7-16(20)8-6-15;/h1,5-8H,9-14H2,2-3H3;1H.
What are the key properties of 1-(4-chlorophenyl)-4-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]butane-1,4-dione;hydrochloride?
1-(4-chlorophenyl)-4-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]butane-1,4-dione;hydrochloride has a molecular weight of 383.32 g/mol, XLogP of 3.28, 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-(2-methylbut-3-yn-2-yl)piperazin-1-yl]butane-1,4-dione;hydrochloride is sourced from PubChem (CID 18456226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).