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

C20H31N3O2 — CID 140837645

IUPAC(5R)-5-[2-[4-(4-aminophenyl)piperazin-1-yl]ethyl]-3,3-diethyloxolan-2-one
SMILESCCC1(CC)C[C@H](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/t18-/m0/s1
InChIKeyYWCIIQGANJEDQU-SFHVURJKSA-N
MW345.49 g/mol
LogP2.90
Rot. Bonds6

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

(5R)-5-[2-[4-(4-aminophenyl)piperazin-1-yl]ethyl]-3,3-diethyloxolan-2-one (PubChem CID 140837645) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is (5R)-5-[2-[4-(4-aminophenyl)piperazin-1-yl]ethyl]-3,3-diethyloxolan-2-one.

Molecular Properties

Compound Name(5R)-5-[2-[4-(4-aminophenyl)piperazin-1-yl]ethyl]-3,3-diethyloxolan-2-one
PubChem CID140837645
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name(5R)-5-[2-[4-(4-aminophenyl)piperazin-1-yl]ethyl]-3,3-diethyloxolan-2-one
SMILESCCC1(CC)C[C@H](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/t18-/m0/s1
InChIKeyYWCIIQGANJEDQU-SFHVURJKSA-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

(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
(5S)-3,3-diethyl-5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-one
CID 140837611
3,3-diethyl-5-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]oxolan-2-one;dihydrochloride
CID 118659715
(5R)-3,3-diethyl-5-[2-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]oxolan-2-one
CID 167327841
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
3,3-diethyl-5-[[4-(4-methylphenyl)piperazin-1-yl]methyl]oxolan-2-one;formic acid
CID 118659688
3,3-diethyl-5-[2-(5-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]oxolan-2-one
CID 135337909
4-[(3aR)-2-[2-(4,4-diethyl-5-oxooxolan-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzonitrile
CID 135337873
(5R)-3,3-diethyl-5-[2-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]oxolan-2-one
CID 167327864
3,3-dimethyl-5-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]oxolan-2-one
CID 118947329

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-[4-(4-aminophenyl)piperazin-1-yl]ethyl]-3,3-diethyloxolan-2-one?
The IUPAC name of (5R)-5-[2-[4-(4-aminophenyl)piperazin-1-yl]ethyl]-3,3-diethyloxolan-2-one (CID 140837645) is (5R)-5-[2-[4-(4-aminophenyl)piperazin-1-yl]ethyl]-3,3-diethyloxolan-2-one.
What is the SMILES notation for (5R)-5-[2-[4-(4-aminophenyl)piperazin-1-yl]ethyl]-3,3-diethyloxolan-2-one?
The canonical SMILES for (5R)-5-[2-[4-(4-aminophenyl)piperazin-1-yl]ethyl]-3,3-diethyloxolan-2-one is CCC1(CC)C[C@H](CCN2CCN(c3ccc(N)cc3)CC2)OC1=O.
What is the InChIKey of (5R)-5-[2-[4-(4-aminophenyl)piperazin-1-yl]ethyl]-3,3-diethyloxolan-2-one?
The InChIKey is YWCIIQGANJEDQU-SFHVURJKSA-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/t18-/m0/s1.
What are the key properties of (5R)-5-[2-[4-(4-aminophenyl)piperazin-1-yl]ethyl]-3,3-diethyloxolan-2-one?
(5R)-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 (5R)-5-[2-[4-(4-aminophenyl)piperazin-1-yl]ethyl]-3,3-diethyloxolan-2-one is sourced from PubChem (CID 140837645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).