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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R)-5-[2-[4-(4-aminophenyl)piperazin-1-yl]ethyl]-3,3-diethyloxolan-2-one
CID 140837645
(5S)-3,3-diethyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxolan-2-one
CID 140837520
3,3-diethyl-5-[4-(4-phenylpiperazin-1-yl)butyl]oxolan-2-one
CID 162368702
3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 155346944
methane;5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3,3-diphenyloxolan-2-one
CID 157064716
(5R)-3,3-diethyl-5-[2-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]oxolan-2-one
CID 167327841
(3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
CID 153285771
(5S)-3,3-diethyl-5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-one
CID 140837611
(5R)-3-butyl-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-propyloxolan-2-one;propan-2-one
CID 156741393
formic acid;8-(2-hydroxy-4-methylbenzoyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172910485
2-methyl-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-azaspiro[3.3]heptane
CID 171429485
3-[[4-(3-hydroxyphenyl)piperazin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172666090

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).