5-[2-[4-(4-aminophenyl)piperazin-1-yl]ethyl]-3,3-diethyloxolan-2-one

C20H31N3O2 — CID 86274340

IUPAC5-[2-[4-(4-aminophenyl)piperazin-1-yl]ethyl]-3,3-diethyloxolan-2-one
SMILESCCC1(CC)CC(CCN2CCN(c3ccc(N)cc3)CC2)OC1=O
InChIInChI=1S/C20H31N3O2/c1-3-20(4-2)15-18(25-19(20)24)9-10-22-11-13-23(14-12-22)17-7-5-16(21)6-8-17/h5-8,18H,3-4,9-15,21H2,1-2H3
InChIKeyYWCIIQGANJEDQU-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.90
Rot. Bonds6

About 5-[2-[4-(4-aminophenyl)piperazin-1-yl]ethyl]-3,3-diethyloxolan-2-one

5-[2-[4-(4-aminophenyl)piperazin-1-yl]ethyl]-3,3-diethyloxolan-2-one (PubChem CID 86274340) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 5-[2-[4-(4-aminophenyl)piperazin-1-yl]ethyl]-3,3-diethyloxolan-2-one.

Molecular Properties

Compound Name5-[2-[4-(4-aminophenyl)piperazin-1-yl]ethyl]-3,3-diethyloxolan-2-one
PubChem CID86274340
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name5-[2-[4-(4-aminophenyl)piperazin-1-yl]ethyl]-3,3-diethyloxolan-2-one
SMILESCCC1(CC)CC(CCN2CCN(c3ccc(N)cc3)CC2)OC1=O
InChIInChI=1S/C20H31N3O2/c1-3-20(4-2)15-18(25-19(20)24)9-10-22-11-13-23(14-12-22)17-7-5-16(21)6-8-17/h5-8,18H,3-4,9-15,21H2,1-2H3
InChIKeyYWCIIQGANJEDQU-UHFFFAOYSA-N
XLogP2.90
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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 15
CID 135337481
US9802924, Entry 29
CID 86272661
2-(4-(2-(4,4-Diethyl-5-oxotetrahydrofuran-2-yl)ethyl)piperazin-1-yl)benzonitrile
CID 86272658
US9802924, Entry 2
CID 86273132
US9802924, Entry 42
CID 86273384

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(4-aminophenyl)piperazin-1-yl]ethyl]-3,3-diethyloxolan-2-one?
The IUPAC name of 5-[2-[4-(4-aminophenyl)piperazin-1-yl]ethyl]-3,3-diethyloxolan-2-one (CID 86274340) is 5-[2-[4-(4-aminophenyl)piperazin-1-yl]ethyl]-3,3-diethyloxolan-2-one.
What is the SMILES notation for 5-[2-[4-(4-aminophenyl)piperazin-1-yl]ethyl]-3,3-diethyloxolan-2-one?
The canonical SMILES for 5-[2-[4-(4-aminophenyl)piperazin-1-yl]ethyl]-3,3-diethyloxolan-2-one is CCC1(CC)CC(CCN2CCN(c3ccc(N)cc3)CC2)OC1=O.
What is the InChIKey of 5-[2-[4-(4-aminophenyl)piperazin-1-yl]ethyl]-3,3-diethyloxolan-2-one?
The InChIKey is YWCIIQGANJEDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-3-20(4-2)15-18(25-19(20)24)9-10-22-11-13-23(14-12-22)17-7-5-16(21)6-8-17/h5-8,18H,3-4,9-15,21H2,1-2H3.
What are the key properties of 5-[2-[4-(4-aminophenyl)piperazin-1-yl]ethyl]-3,3-diethyloxolan-2-one?
5-[2-[4-(4-aminophenyl)piperazin-1-yl]ethyl]-3,3-diethyloxolan-2-one has a molecular weight of 345.49 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(4-aminophenyl)piperazin-1-yl]ethyl]-3,3-diethyloxolan-2-one is sourced from PubChem (CID 86274340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).