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

C21H22Cl2N2O3 — CID 45262961

IUPAC4-(4-chlorophenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one;hydrochloride
SMILESCl.O=c1oc(CCN2CCN(c3ccccc3)CC2)c(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C21H21ClN2O3.ClH/c22-17-8-6-16(7-9-17)20-19(26-21(25)27-20)10-11-23-12-14-24(15-13-23)18-4-2-1-3-5-18;/h1-9H,10-15H2;1H
InChIKeyOVHCBJRJFJFDRL-UHFFFAOYSA-N
MW421.32 g/mol
LogP4.34
Rot. Bonds5

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

4-(4-chlorophenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one;hydrochloride (PubChem CID 45262961) has the molecular formula C21H22Cl2N2O3 and a molecular weight of 421.32 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one;hydrochloride.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one;hydrochloride
PubChem CID45262961
Molecular FormulaC21H22Cl2N2O3
Molecular Weight421.32 g/mol
Exact Mass420.10
IUPAC Name4-(4-chlorophenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one;hydrochloride
SMILESCl.O=c1oc(CCN2CCN(c3ccccc3)CC2)c(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C21H21ClN2O3.ClH/c22-17-8-6-16(7-9-17)20-19(26-21(25)27-20)10-11-23-12-14-24(15-13-23)18-4-2-1-3-5-18;/h1-9H,10-15H2;1H
InChIKeyOVHCBJRJFJFDRL-UHFFFAOYSA-N
XLogP4.34
TPSA49.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-phenyl-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one;hydrochloride
CID 45265540
4-(4-methylphenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one;hydrochloride
CID 3055010
4-[2-(4-benzylpiperazin-1-yl)ethyl]-5-(4-chlorophenyl)-1,3-dioxol-2-one;dihydrochloride
CID 23328973
4-[2-[4-(3,5-dichlorophenyl)piperazin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3-dioxol-2-one;hydrochloride
CID 3055012
4-(4-fluorophenyl)-5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one;dihydrochloride
CID 23328989
4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3-dioxol-2-one;hydrochloride
CID 70593621
2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride
CID 3088495
1-[2-(2,5-dichlorophenyl)ethyl]-4-phenylpiperazine
CID 70247094
[1-(4-chlorophenyl)-3-(4-phenylpiperazin-1-yl)propyl] formate
CID 141319663
2-(4-chlorophenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 8688023
1-(2-chloroethyl)-4-(4-chlorophenyl)piperazine;dihydrochloride
CID 11461707
1-(4-chlorophenyl)-4-[2-(5-methylfuran-2-yl)ethyl]piperazine
CID 22762607

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one;hydrochloride?
The IUPAC name of 4-(4-chlorophenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one;hydrochloride (CID 45262961) is 4-(4-chlorophenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one;hydrochloride.
What is the SMILES notation for 4-(4-chlorophenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one;hydrochloride?
The canonical SMILES for 4-(4-chlorophenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one;hydrochloride is Cl.O=c1oc(CCN2CCN(c3ccccc3)CC2)c(-c2ccc(Cl)cc2)o1.
What is the InChIKey of 4-(4-chlorophenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one;hydrochloride?
The InChIKey is OVHCBJRJFJFDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3.ClH/c22-17-8-6-16(7-9-17)20-19(26-21(25)27-20)10-11-23-12-14-24(15-13-23)18-4-2-1-3-5-18;/h1-9H,10-15H2;1H.
What are the key properties of 4-(4-chlorophenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one;hydrochloride?
4-(4-chlorophenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one;hydrochloride has a molecular weight of 421.32 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one;hydrochloride is sourced from PubChem (CID 45262961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).