3,4-bis(2-phenylethyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine

C18H19N3O — CID 10447110

IUPAC3,4-bis(2-phenylethyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine
SMILES[H]/N=c1\o[n-][n+](CCc2ccccc2)c1CCc1ccccc1
InChIInChI=1S/C18H19N3O/c19-18-17(12-11-15-7-3-1-4-8-15)21(20-22-18)14-13-16-9-5-2-6-10-16/h1-10,19H,11-14H2/b19-18-
InChIKeyQFACKUFFFZPUND-HNENSFHCSA-N
MW293.37 g/mol
LogP2.03
Rot. Bonds6

About 3,4-bis(2-phenylethyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine

3,4-bis(2-phenylethyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine (PubChem CID 10447110) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is 3,4-bis(2-phenylethyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine.

Molecular Properties

Compound Name3,4-bis(2-phenylethyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine
PubChem CID10447110
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name3,4-bis(2-phenylethyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine
SMILES[H]/N=c1\o[n-][n+](CCc2ccccc2)c1CCc1ccccc1
InChIInChI=1S/C18H19N3O/c19-18-17(12-11-15-7-3-1-4-8-15)21(20-22-18)14-13-16-9-5-2-6-10-16/h1-10,19H,11-14H2/b19-18-
InChIKeyQFACKUFFFZPUND-HNENSFHCSA-N
XLogP2.03
TPSA54.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-(furan-2-yl)ethenyl]-3-(2-phenylethyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine
CID 10265716
4-[3,5-bis[5-imino-3-(4-phenylbutyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]phenyl]-3-(4-phenylbutyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine
CID 10101407
benzene;2-phenylethylbenzene
CID 18982764
hafnium;2-phenylethylbenzene
CID 173109801
alumane;2-phenylethylbenzene;hydrobromide
CID 173446278
ethane;methane;2-phenylethylbenzene
CID 158652330
3-(2-phenylethyl)oxadiazolidin-5-imine;hydrochloride
CID 23623475
1-benzyl-4-[2-(4-benzylphenyl)ethyl]benzene
CID 23565947
2-(2-phenylethyl)isoquinolin-2-ium;hydrobromide
CID 126960218
4-phenylbutylbenzene
CID 141301927
1-[2-(3,5-dimethylphenyl)ethyl]-3,5-dimethylbenzene;2-phenylethylbenzene
CID 173107098
1-(3-phenylpropyl)azepan-3-imine
CID 57199105

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(2-phenylethyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine?
The IUPAC name of 3,4-bis(2-phenylethyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine (CID 10447110) is 3,4-bis(2-phenylethyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine.
What is the SMILES notation for 3,4-bis(2-phenylethyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine?
The canonical SMILES for 3,4-bis(2-phenylethyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine is [H]/N=c1\o[n-][n+](CCc2ccccc2)c1CCc1ccccc1.
What is the InChIKey of 3,4-bis(2-phenylethyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine?
The InChIKey is QFACKUFFFZPUND-HNENSFHCSA-N. The full InChI is InChI=1S/C18H19N3O/c19-18-17(12-11-15-7-3-1-4-8-15)21(20-22-18)14-13-16-9-5-2-6-10-16/h1-10,19H,11-14H2/b19-18-.
What are the key properties of 3,4-bis(2-phenylethyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine?
3,4-bis(2-phenylethyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine has a molecular weight of 293.37 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(2-phenylethyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine is sourced from PubChem (CID 10447110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).