4-[2-(4-benzylpiperazin-1-yl)ethyl]-5-(4-chlorophenyl)-1,3-dioxol-2-one;dihydrochloride

C22H25Cl3N2O3 — CID 23328973

IUPAC4-[2-(4-benzylpiperazin-1-yl)ethyl]-5-(4-chlorophenyl)-1,3-dioxol-2-one;dihydrochloride
SMILESCl.Cl.O=c1oc(CCN2CCN(Cc3ccccc3)CC2)c(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C22H23ClN2O3.2ClH/c23-19-8-6-18(7-9-19)21-20(27-22(26)28-21)10-11-24-12-14-25(15-13-24)16-17-4-2-1-3-5-17;;/h1-9H,10-16H2;2*1H
InChIKeySLJAEVVHVIZJMQ-UHFFFAOYSA-N
MW471.81 g/mol
LogP4.76
Rot. Bonds6

About 4-[2-(4-benzylpiperazin-1-yl)ethyl]-5-(4-chlorophenyl)-1,3-dioxol-2-one;dihydrochloride

4-[2-(4-benzylpiperazin-1-yl)ethyl]-5-(4-chlorophenyl)-1,3-dioxol-2-one;dihydrochloride (PubChem CID 23328973) has the molecular formula C22H25Cl3N2O3 and a molecular weight of 471.81 g/mol. Its IUPAC name is 4-[2-(4-benzylpiperazin-1-yl)ethyl]-5-(4-chlorophenyl)-1,3-dioxol-2-one;dihydrochloride.

Molecular Properties

Compound Name4-[2-(4-benzylpiperazin-1-yl)ethyl]-5-(4-chlorophenyl)-1,3-dioxol-2-one;dihydrochloride
PubChem CID23328973
Molecular FormulaC22H25Cl3N2O3
Molecular Weight471.81 g/mol
Exact Mass470.09
IUPAC Name4-[2-(4-benzylpiperazin-1-yl)ethyl]-5-(4-chlorophenyl)-1,3-dioxol-2-one;dihydrochloride
SMILESCl.Cl.O=c1oc(CCN2CCN(Cc3ccccc3)CC2)c(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C22H23ClN2O3.2ClH/c23-19-8-6-18(7-9-19)21-20(27-22(26)28-21)10-11-24-12-14-25(15-13-24)16-17-4-2-1-3-5-17;;/h1-9H,10-16H2;2*1H
InChIKeySLJAEVVHVIZJMQ-UHFFFAOYSA-N
XLogP4.76
TPSA49.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.81
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-benzylpiperazin-1-yl)ethyl]-5-(4-chlorophenyl)-1,3-dioxol-2-one;dihydrochloride?
The IUPAC name of 4-[2-(4-benzylpiperazin-1-yl)ethyl]-5-(4-chlorophenyl)-1,3-dioxol-2-one;dihydrochloride (CID 23328973) is 4-[2-(4-benzylpiperazin-1-yl)ethyl]-5-(4-chlorophenyl)-1,3-dioxol-2-one;dihydrochloride.
What is the SMILES notation for 4-[2-(4-benzylpiperazin-1-yl)ethyl]-5-(4-chlorophenyl)-1,3-dioxol-2-one;dihydrochloride?
The canonical SMILES for 4-[2-(4-benzylpiperazin-1-yl)ethyl]-5-(4-chlorophenyl)-1,3-dioxol-2-one;dihydrochloride is Cl.Cl.O=c1oc(CCN2CCN(Cc3ccccc3)CC2)c(-c2ccc(Cl)cc2)o1.
What is the InChIKey of 4-[2-(4-benzylpiperazin-1-yl)ethyl]-5-(4-chlorophenyl)-1,3-dioxol-2-one;dihydrochloride?
The InChIKey is SLJAEVVHVIZJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3.2ClH/c23-19-8-6-18(7-9-19)21-20(27-22(26)28-21)10-11-24-12-14-25(15-13-24)16-17-4-2-1-3-5-17;;/h1-9H,10-16H2;2*1H.
What are the key properties of 4-[2-(4-benzylpiperazin-1-yl)ethyl]-5-(4-chlorophenyl)-1,3-dioxol-2-one;dihydrochloride?
4-[2-(4-benzylpiperazin-1-yl)ethyl]-5-(4-chlorophenyl)-1,3-dioxol-2-one;dihydrochloride has a molecular weight of 471.81 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-benzylpiperazin-1-yl)ethyl]-5-(4-chlorophenyl)-1,3-dioxol-2-one;dihydrochloride is sourced from PubChem (CID 23328973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).