3-phenyl-N-(1-phenylethyl)-1-oxa-2-aza-3-azonia-4-azanidacyclopent-2-en-5-imine

C15H14N4O — CID 23279593

IUPAC3-phenyl-N-(1-phenylethyl)-1-oxa-2-aza-3-azonia-4-azanidacyclopent-2-en-5-imine
SMILESCC(/N=c1/[n-][n+](-c2ccccc2)no1)c1ccccc1
InChIInChI=1S/C15H14N4O/c1-12(13-8-4-2-5-9-13)16-15-17-19(18-20-15)14-10-6-3-7-11-14/h2-12H,1H3/b16-15-
InChIKeySYPBGKWGARFWJT-NXVVXOECSA-N
MW266.30 g/mol
LogP1.57
Rot. Bonds3

About 3-phenyl-N-(1-phenylethyl)-1-oxa-2-aza-3-azonia-4-azanidacyclopent-2-en-5-imine

3-phenyl-N-(1-phenylethyl)-1-oxa-2-aza-3-azonia-4-azanidacyclopent-2-en-5-imine (PubChem CID 23279593) has the molecular formula C15H14N4O and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-phenyl-N-(1-phenylethyl)-1-oxa-2-aza-3-azonia-4-azanidacyclopent-2-en-5-imine.

Molecular Properties

Compound Name3-phenyl-N-(1-phenylethyl)-1-oxa-2-aza-3-azonia-4-azanidacyclopent-2-en-5-imine
PubChem CID23279593
Molecular FormulaC15H14N4O
Molecular Weight266.30 g/mol
Exact Mass266.12
IUPAC Name3-phenyl-N-(1-phenylethyl)-1-oxa-2-aza-3-azonia-4-azanidacyclopent-2-en-5-imine
SMILESCC(/N=c1/[n-][n+](-c2ccccc2)no1)c1ccccc1
InChIInChI=1S/C15H14N4O/c1-12(13-8-4-2-5-9-13)16-15-17-19(18-20-15)14-10-6-3-7-11-14/h2-12H,1H3/b16-15-
InChIKeySYPBGKWGARFWJT-NXVVXOECSA-N
XLogP1.57
TPSA56.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-(1-phenylethyl)-1-oxa-2-aza-3-azonia-4-azanidacyclopent-2-en-5-imine?
The IUPAC name of 3-phenyl-N-(1-phenylethyl)-1-oxa-2-aza-3-azonia-4-azanidacyclopent-2-en-5-imine (CID 23279593) is 3-phenyl-N-(1-phenylethyl)-1-oxa-2-aza-3-azonia-4-azanidacyclopent-2-en-5-imine.
What is the SMILES notation for 3-phenyl-N-(1-phenylethyl)-1-oxa-2-aza-3-azonia-4-azanidacyclopent-2-en-5-imine?
The canonical SMILES for 3-phenyl-N-(1-phenylethyl)-1-oxa-2-aza-3-azonia-4-azanidacyclopent-2-en-5-imine is CC(/N=c1/[n-][n+](-c2ccccc2)no1)c1ccccc1.
What is the InChIKey of 3-phenyl-N-(1-phenylethyl)-1-oxa-2-aza-3-azonia-4-azanidacyclopent-2-en-5-imine?
The InChIKey is SYPBGKWGARFWJT-NXVVXOECSA-N. The full InChI is InChI=1S/C15H14N4O/c1-12(13-8-4-2-5-9-13)16-15-17-19(18-20-15)14-10-6-3-7-11-14/h2-12H,1H3/b16-15-.
What are the key properties of 3-phenyl-N-(1-phenylethyl)-1-oxa-2-aza-3-azonia-4-azanidacyclopent-2-en-5-imine?
3-phenyl-N-(1-phenylethyl)-1-oxa-2-aza-3-azonia-4-azanidacyclopent-2-en-5-imine has a molecular weight of 266.30 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-(1-phenylethyl)-1-oxa-2-aza-3-azonia-4-azanidacyclopent-2-en-5-imine is sourced from PubChem (CID 23279593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).