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

C22H34N2O2 — CID 162368702

IUPAC3,3-diethyl-5-[4-(4-phenylpiperazin-1-yl)butyl]oxolan-2-one
SMILESCCC1(CC)CC(CCCCN2CCN(c3ccccc3)CC2)OC1=O
InChIInChI=1S/C22H34N2O2/c1-3-22(4-2)18-20(26-21(22)25)12-8-9-13-23-14-16-24(17-15-23)19-10-6-5-7-11-19/h5-7,10-11,20H,3-4,8-9,12-18H2,1-2H3
InChIKeyCUHIXMQILVDCPK-UHFFFAOYSA-N
MW358.53 g/mol
LogP4.10
Rot. Bonds8

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

3,3-diethyl-5-[4-(4-phenylpiperazin-1-yl)butyl]oxolan-2-one (PubChem CID 162368702) has the molecular formula C22H34N2O2 and a molecular weight of 358.53 g/mol. Its IUPAC name is 3,3-diethyl-5-[4-(4-phenylpiperazin-1-yl)butyl]oxolan-2-one.

Molecular Properties

Compound Name3,3-diethyl-5-[4-(4-phenylpiperazin-1-yl)butyl]oxolan-2-one
PubChem CID162368702
Molecular FormulaC22H34N2O2
Molecular Weight358.53 g/mol
Exact Mass358.26
IUPAC Name3,3-diethyl-5-[4-(4-phenylpiperazin-1-yl)butyl]oxolan-2-one
SMILESCCC1(CC)CC(CCCCN2CCN(c3ccccc3)CC2)OC1=O
InChIInChI=1S/C22H34N2O2/c1-3-22(4-2)18-20(26-21(22)25)12-8-9-13-23-14-16-24(17-15-23)19-10-6-5-7-11-19/h5-7,10-11,20H,3-4,8-9,12-18H2,1-2H3
InChIKeyCUHIXMQILVDCPK-UHFFFAOYSA-N
XLogP4.10
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]oxolan-2-one;dihydrochloride
CID 118659715
(5S)-3,3-diethyl-5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-one
CID 140837611
methane;5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3,3-diphenyloxolan-2-one
CID 157064716
3,3-diethyl-5-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]oxolan-2-one
CID 122688805
(5R)-3-butyl-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-propyloxolan-2-one;propan-2-one
CID 156741393
3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 149302733
3,3-diethyl-5-[[4-(4-methylphenyl)piperazin-1-yl]methyl]oxolan-2-one;formic acid
CID 118659688
(3S)-8-methylsulfonyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 134535017
(5R)-3,3-diethyl-5-[2-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]oxolan-2-one
CID 167327841
(5R)-3,3-diethyl-5-[2-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]oxolan-2-one
CID 167327864

Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-5-[4-(4-phenylpiperazin-1-yl)butyl]oxolan-2-one?
The IUPAC name of 3,3-diethyl-5-[4-(4-phenylpiperazin-1-yl)butyl]oxolan-2-one (CID 162368702) is 3,3-diethyl-5-[4-(4-phenylpiperazin-1-yl)butyl]oxolan-2-one.
What is the SMILES notation for 3,3-diethyl-5-[4-(4-phenylpiperazin-1-yl)butyl]oxolan-2-one?
The canonical SMILES for 3,3-diethyl-5-[4-(4-phenylpiperazin-1-yl)butyl]oxolan-2-one is CCC1(CC)CC(CCCCN2CCN(c3ccccc3)CC2)OC1=O.
What is the InChIKey of 3,3-diethyl-5-[4-(4-phenylpiperazin-1-yl)butyl]oxolan-2-one?
The InChIKey is CUHIXMQILVDCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O2/c1-3-22(4-2)18-20(26-21(22)25)12-8-9-13-23-14-16-24(17-15-23)19-10-6-5-7-11-19/h5-7,10-11,20H,3-4,8-9,12-18H2,1-2H3.
What are the key properties of 3,3-diethyl-5-[4-(4-phenylpiperazin-1-yl)butyl]oxolan-2-one?
3,3-diethyl-5-[4-(4-phenylpiperazin-1-yl)butyl]oxolan-2-one has a molecular weight of 358.53 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-5-[4-(4-phenylpiperazin-1-yl)butyl]oxolan-2-one is sourced from PubChem (CID 162368702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).