3,3-diethyl-5-[2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-one;dihydrochloride

C20H32Cl2N2O2 — CID 118659718

IUPAC3,3-diethyl-5-[2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-one;dihydrochloride
SMILESCCC1(CC)CC(CCN2CCN(c3ccccc3)CC2)OC1=O.Cl.Cl
InChIInChI=1S/C20H30N2O2.2ClH/c1-3-20(4-2)16-18(24-19(20)23)10-11-21-12-14-22(15-13-21)17-8-6-5-7-9-17;;/h5-9,18H,3-4,10-16H2,1-2H3;2*1H
InChIKeyIYMISWZRXAMDBL-UHFFFAOYSA-N
MW403.39 g/mol
LogP4.16
Rot. Bonds6

About 3,3-diethyl-5-[2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-one;dihydrochloride

3,3-diethyl-5-[2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-one;dihydrochloride (PubChem CID 118659718) has the molecular formula C20H32Cl2N2O2 and a molecular weight of 403.39 g/mol. Its IUPAC name is 3,3-diethyl-5-[2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-one;dihydrochloride.

Molecular Properties

Compound Name3,3-diethyl-5-[2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-one;dihydrochloride
PubChem CID118659718
Molecular FormulaC20H32Cl2N2O2
Molecular Weight403.39 g/mol
Exact Mass402.18
IUPAC Name3,3-diethyl-5-[2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-one;dihydrochloride
SMILESCCC1(CC)CC(CCN2CCN(c3ccccc3)CC2)OC1=O.Cl.Cl
InChIInChI=1S/C20H30N2O2.2ClH/c1-3-20(4-2)16-18(24-19(20)23)10-11-21-12-14-22(15-13-21)17-8-6-5-7-9-17;;/h5-9,18H,3-4,10-16H2,1-2H3;2*1H
InChIKeyIYMISWZRXAMDBL-UHFFFAOYSA-N
XLogP4.16
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-5-[2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-one;dihydrochloride?
The IUPAC name of 3,3-diethyl-5-[2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-one;dihydrochloride (CID 118659718) is 3,3-diethyl-5-[2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-one;dihydrochloride.
What is the SMILES notation for 3,3-diethyl-5-[2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-one;dihydrochloride?
The canonical SMILES for 3,3-diethyl-5-[2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-one;dihydrochloride is CCC1(CC)CC(CCN2CCN(c3ccccc3)CC2)OC1=O.Cl.Cl.
What is the InChIKey of 3,3-diethyl-5-[2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-one;dihydrochloride?
The InChIKey is IYMISWZRXAMDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2.2ClH/c1-3-20(4-2)16-18(24-19(20)23)10-11-21-12-14-22(15-13-21)17-8-6-5-7-9-17;;/h5-9,18H,3-4,10-16H2,1-2H3;2*1H.
What are the key properties of 3,3-diethyl-5-[2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-one;dihydrochloride?
3,3-diethyl-5-[2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-one;dihydrochloride has a molecular weight of 403.39 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-5-[2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-one;dihydrochloride is sourced from PubChem (CID 118659718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).