5-(4-chlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]oxolan-2-one;dihydrochloride

C16H23Cl3N2O3 — CID 3071834

IUPAC5-(4-chlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]oxolan-2-one;dihydrochloride
SMILESCl.Cl.O=C1OC(c2ccc(Cl)cc2)CC1N1CCN(CCO)CC1
InChIInChI=1S/C16H21ClN2O3.2ClH/c17-13-3-1-12(2-4-13)15-11-14(16(21)22-15)19-7-5-18(6-8-19)9-10-20;;/h1-4,14-15,20H,5-11H2;2*1H
InChIKeyIJXJORROZJVEMB-UHFFFAOYSA-N
MW397.73 g/mol
LogP2.15
Rot. Bonds4

About 5-(4-chlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]oxolan-2-one;dihydrochloride

5-(4-chlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]oxolan-2-one;dihydrochloride (PubChem CID 3071834) has the molecular formula C16H23Cl3N2O3 and a molecular weight of 397.73 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]oxolan-2-one;dihydrochloride.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]oxolan-2-one;dihydrochloride
PubChem CID3071834
Molecular FormulaC16H23Cl3N2O3
Molecular Weight397.73 g/mol
Exact Mass396.08
IUPAC Name5-(4-chlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]oxolan-2-one;dihydrochloride
SMILESCl.Cl.O=C1OC(c2ccc(Cl)cc2)CC1N1CCN(CCO)CC1
InChIInChI=1S/C16H21ClN2O3.2ClH/c17-13-3-1-12(2-4-13)15-11-14(16(21)22-15)19-7-5-18(6-8-19)9-10-20;;/h1-4,14-15,20H,5-11H2;2*1H
InChIKeyIJXJORROZJVEMB-UHFFFAOYSA-N
XLogP2.15
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.73
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]oxolan-2-one;dihydrochloride?
The IUPAC name of 5-(4-chlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]oxolan-2-one;dihydrochloride (CID 3071834) is 5-(4-chlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]oxolan-2-one;dihydrochloride.
What is the SMILES notation for 5-(4-chlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]oxolan-2-one;dihydrochloride?
The canonical SMILES for 5-(4-chlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]oxolan-2-one;dihydrochloride is Cl.Cl.O=C1OC(c2ccc(Cl)cc2)CC1N1CCN(CCO)CC1.
What is the InChIKey of 5-(4-chlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]oxolan-2-one;dihydrochloride?
The InChIKey is IJXJORROZJVEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3.2ClH/c17-13-3-1-12(2-4-13)15-11-14(16(21)22-15)19-7-5-18(6-8-19)9-10-20;;/h1-4,14-15,20H,5-11H2;2*1H.
What are the key properties of 5-(4-chlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]oxolan-2-one;dihydrochloride?
5-(4-chlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]oxolan-2-one;dihydrochloride has a molecular weight of 397.73 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]oxolan-2-one;dihydrochloride is sourced from PubChem (CID 3071834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).