3,3-diethyl-5-[[4-(4-methylphenyl)piperazin-1-yl]methyl]oxolan-2-one;formic acid

C21H32N2O4 — CID 118659688

IUPAC3,3-diethyl-5-[[4-(4-methylphenyl)piperazin-1-yl]methyl]oxolan-2-one;formic acid
SMILESCCC1(CC)CC(CN2CCN(c3ccc(C)cc3)CC2)OC1=O.O=CO
InChIInChI=1S/C20H30N2O2.CH2O2/c1-4-20(5-2)14-18(24-19(20)23)15-21-10-12-22(13-11-21)17-8-6-16(3)7-9-17;2-1-3/h6-9,18H,4-5,10-15H2,1-3H3;1H,(H,2,3)
InChIKeyLXVVDQMEWGIAAW-UHFFFAOYSA-N
MW376.50 g/mol
LogP2.94
Rot. Bonds5

About 3,3-diethyl-5-[[4-(4-methylphenyl)piperazin-1-yl]methyl]oxolan-2-one;formic acid

3,3-diethyl-5-[[4-(4-methylphenyl)piperazin-1-yl]methyl]oxolan-2-one;formic acid (PubChem CID 118659688) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is 3,3-diethyl-5-[[4-(4-methylphenyl)piperazin-1-yl]methyl]oxolan-2-one;formic acid.

Molecular Properties

Compound Name3,3-diethyl-5-[[4-(4-methylphenyl)piperazin-1-yl]methyl]oxolan-2-one;formic acid
PubChem CID118659688
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name3,3-diethyl-5-[[4-(4-methylphenyl)piperazin-1-yl]methyl]oxolan-2-one;formic acid
SMILESCCC1(CC)CC(CN2CCN(c3ccc(C)cc3)CC2)OC1=O.O=CO
InChIInChI=1S/C20H30N2O2.CH2O2/c1-4-20(5-2)14-18(24-19(20)23)15-21-10-12-22(13-11-21)17-8-6-16(3)7-9-17;2-1-3/h6-9,18H,4-5,10-15H2,1-3H3;1H,(H,2,3)
InChIKeyLXVVDQMEWGIAAW-UHFFFAOYSA-N
XLogP2.94
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-5-[[4-(4-methylphenyl)piperazin-1-yl]methyl]oxolan-2-one;formic acid?
The IUPAC name of 3,3-diethyl-5-[[4-(4-methylphenyl)piperazin-1-yl]methyl]oxolan-2-one;formic acid (CID 118659688) is 3,3-diethyl-5-[[4-(4-methylphenyl)piperazin-1-yl]methyl]oxolan-2-one;formic acid.
What is the SMILES notation for 3,3-diethyl-5-[[4-(4-methylphenyl)piperazin-1-yl]methyl]oxolan-2-one;formic acid?
The canonical SMILES for 3,3-diethyl-5-[[4-(4-methylphenyl)piperazin-1-yl]methyl]oxolan-2-one;formic acid is CCC1(CC)CC(CN2CCN(c3ccc(C)cc3)CC2)OC1=O.O=CO.
What is the InChIKey of 3,3-diethyl-5-[[4-(4-methylphenyl)piperazin-1-yl]methyl]oxolan-2-one;formic acid?
The InChIKey is LXVVDQMEWGIAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2.CH2O2/c1-4-20(5-2)14-18(24-19(20)23)15-21-10-12-22(13-11-21)17-8-6-16(3)7-9-17;2-1-3/h6-9,18H,4-5,10-15H2,1-3H3;1H,(H,2,3).
What are the key properties of 3,3-diethyl-5-[[4-(4-methylphenyl)piperazin-1-yl]methyl]oxolan-2-one;formic acid?
3,3-diethyl-5-[[4-(4-methylphenyl)piperazin-1-yl]methyl]oxolan-2-one;formic acid has a molecular weight of 376.50 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-5-[[4-(4-methylphenyl)piperazin-1-yl]methyl]oxolan-2-one;formic acid is sourced from PubChem (CID 118659688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).