4-(4-methylphenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one;hydrochloride

C22H25ClN2O3 — CID 3055010

IUPAC4-(4-methylphenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one;hydrochloride
SMILESCc1ccc(-c2oc(=O)oc2CCN2CCN(c3ccccc3)CC2)cc1.Cl
InChIInChI=1S/C22H24N2O3.ClH/c1-17-7-9-18(10-8-17)21-20(26-22(25)27-21)11-12-23-13-15-24(16-14-23)19-5-3-2-4-6-19;/h2-10H,11-16H2,1H3;1H
InChIKeyZTJIRKUXNCISJF-UHFFFAOYSA-N
MW400.91 g/mol
LogP3.99
Rot. Bonds5

About 4-(4-methylphenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one;hydrochloride

4-(4-methylphenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one;hydrochloride (PubChem CID 3055010) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is 4-(4-methylphenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one;hydrochloride.

Molecular Properties

Compound Name4-(4-methylphenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one;hydrochloride
PubChem CID3055010
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Name4-(4-methylphenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one;hydrochloride
SMILESCc1ccc(-c2oc(=O)oc2CCN2CCN(c3ccccc3)CC2)cc1.Cl
InChIInChI=1S/C22H24N2O3.ClH/c1-17-7-9-18(10-8-17)21-20(26-22(25)27-21)11-12-23-13-15-24(16-14-23)19-5-3-2-4-6-19;/h2-10H,11-16H2,1H3;1H
InChIKeyZTJIRKUXNCISJF-UHFFFAOYSA-N
XLogP3.99
TPSA49.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(4-methylphenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one;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 4-(4-methylphenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one;hydrochloride?
The IUPAC name of 4-(4-methylphenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one;hydrochloride (CID 3055010) is 4-(4-methylphenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one;hydrochloride.
What is the SMILES notation for 4-(4-methylphenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one;hydrochloride?
The canonical SMILES for 4-(4-methylphenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one;hydrochloride is Cc1ccc(-c2oc(=O)oc2CCN2CCN(c3ccccc3)CC2)cc1.Cl.
What is the InChIKey of 4-(4-methylphenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one;hydrochloride?
The InChIKey is ZTJIRKUXNCISJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3.ClH/c1-17-7-9-18(10-8-17)21-20(26-22(25)27-21)11-12-23-13-15-24(16-14-23)19-5-3-2-4-6-19;/h2-10H,11-16H2,1H3;1H.
What are the key properties of 4-(4-methylphenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one;hydrochloride?
4-(4-methylphenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one;hydrochloride has a molecular weight of 400.91 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one;hydrochloride is sourced from PubChem (CID 3055010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).