3,3-diethyl-5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]oxolan-2-one

C22H34N2O2 — CID 118947107

IUPAC3,3-diethyl-5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]oxolan-2-one
SMILESCCC1(CC)CC(CCCN2CCN(c3ccc(C)cc3)CC2)OC1=O
InChIInChI=1S/C22H34N2O2/c1-4-22(5-2)17-20(26-21(22)25)7-6-12-23-13-15-24(16-14-23)19-10-8-18(3)9-11-19/h8-11,20H,4-7,12-17H2,1-3H3
InChIKeyMAWMAZYJGLRXPL-UHFFFAOYSA-N
MW358.53 g/mol
LogP4.02
Rot. Bonds7

About 3,3-diethyl-5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]oxolan-2-one

3,3-diethyl-5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]oxolan-2-one (PubChem CID 118947107) has the molecular formula C22H34N2O2 and a molecular weight of 358.53 g/mol. Its IUPAC name is 3,3-diethyl-5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]oxolan-2-one.

Molecular Properties

Compound Name3,3-diethyl-5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]oxolan-2-one
PubChem CID118947107
Molecular FormulaC22H34N2O2
Molecular Weight358.53 g/mol
Exact Mass358.26
IUPAC Name3,3-diethyl-5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]oxolan-2-one
SMILESCCC1(CC)CC(CCCN2CCN(c3ccc(C)cc3)CC2)OC1=O
InChIInChI=1S/C22H34N2O2/c1-4-22(5-2)17-20(26-21(22)25)7-6-12-23-13-15-24(16-14-23)19-10-8-18(3)9-11-19/h8-11,20H,4-7,12-17H2,1-3H3
InChIKeyMAWMAZYJGLRXPL-UHFFFAOYSA-N
XLogP4.02
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-((4-acetamidophenyl)methyl)-4-(2-phenylethyl)piperidine-4-carboxylate
CID 23723457
21,27-Dimethyl-10-oxa-21,27-diazatetracyclo[20.2.2.14,7.02,8]heptacosa-1(24),22,25-trien-11-one
CID 44413904
23,29-Dimethyl-10-oxa-23,29-diazatetracyclo[22.2.2.14,7.02,8]nonacosa-1(26),24,27-trien-11-one
CID 44413925
2-(Diethylamino)ethyl 1-(4-pyrrolidin-1-ylphenyl)cyclopentane-1-carboxylate;hydrochloride
CID 45261250
3,3-diethyl-5-(2-(4-(p-tolyl)piperazin-1-yl)ethyl)dihydrofuran-2(3H)-one
CID 81689891
5-(2-(4-(2,4-dimethylphenyl)piperazin-1-yl)ethyl)-3,3-diethyldihydrofuran-2(3H)-one
CID 86273133
3,3-diethyl-5-(2-(4-(2-isopropylphenyl)piperazin-1-yl)ethyl)dihydrofuran-2(3H)-one
CID 86273134
3,3-diethyl-5-(2-(4-(o-tolyl)piperazin-1-yl)ethyl)dihydrofuran-2(3H)-one
CID 86273381
4-(4-(2-(4,4-Diethyl-5-oxotetrahydrofuran-2-yl)ethyl)piperazin-1-yl)benzonitrile
CID 86273860
3,3-diethyl-5-(2-(4-phenylpiperazin-1-yl)ethyl)dihydrofuran-2(3H)-one
CID 86274341
3,3-Diethyl-dihydro-5-(3-(4-phenylpiperazin-1-yl)propyl)furan-2(3h)-one
CID 118947124
US10961249, Entry 11
CID 142436859

Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]oxolan-2-one?
The IUPAC name of 3,3-diethyl-5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]oxolan-2-one (CID 118947107) is 3,3-diethyl-5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]oxolan-2-one.
What is the SMILES notation for 3,3-diethyl-5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]oxolan-2-one?
The canonical SMILES for 3,3-diethyl-5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]oxolan-2-one is CCC1(CC)CC(CCCN2CCN(c3ccc(C)cc3)CC2)OC1=O.
What is the InChIKey of 3,3-diethyl-5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]oxolan-2-one?
The InChIKey is MAWMAZYJGLRXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O2/c1-4-22(5-2)17-20(26-21(22)25)7-6-12-23-13-15-24(16-14-23)19-10-8-18(3)9-11-19/h8-11,20H,4-7,12-17H2,1-3H3.
What are the key properties of 3,3-diethyl-5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]oxolan-2-one?
3,3-diethyl-5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]oxolan-2-one has a molecular weight of 358.53 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]oxolan-2-one is sourced from PubChem (CID 118947107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).