2-(1,3-diphenyl-1,3-diazinan-5-yl)-2-oxoacetaldehyde

C18H18N2O2 — CID 174395602

IUPAC2-(1,3-diphenyl-1,3-diazinan-5-yl)-2-oxoacetaldehyde
SMILESO=CC(=O)C1CN(c2ccccc2)CN(c2ccccc2)C1
InChIInChI=1S/C18H18N2O2/c21-13-18(22)15-11-19(16-7-3-1-4-8-16)14-20(12-15)17-9-5-2-6-10-17/h1-10,13,15H,11-12,14H2
InChIKeyAMJHVJZBVFVZIX-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.35
Rot. Bonds4

About 2-(1,3-diphenyl-1,3-diazinan-5-yl)-2-oxoacetaldehyde

2-(1,3-diphenyl-1,3-diazinan-5-yl)-2-oxoacetaldehyde (PubChem CID 174395602) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-(1,3-diphenyl-1,3-diazinan-5-yl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(1,3-diphenyl-1,3-diazinan-5-yl)-2-oxoacetaldehyde
PubChem CID174395602
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name2-(1,3-diphenyl-1,3-diazinan-5-yl)-2-oxoacetaldehyde
SMILESO=CC(=O)C1CN(c2ccccc2)CN(c2ccccc2)C1
InChIInChI=1S/C18H18N2O2/c21-13-18(22)15-11-19(16-7-3-1-4-8-16)14-20(12-15)17-9-5-2-6-10-17/h1-10,13,15H,11-12,14H2
InChIKeyAMJHVJZBVFVZIX-UHFFFAOYSA-N
XLogP2.35
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-diphenyl-1,3-diazinan-5-yl)-2-oxoacetaldehyde?
The IUPAC name of 2-(1,3-diphenyl-1,3-diazinan-5-yl)-2-oxoacetaldehyde (CID 174395602) is 2-(1,3-diphenyl-1,3-diazinan-5-yl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(1,3-diphenyl-1,3-diazinan-5-yl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(1,3-diphenyl-1,3-diazinan-5-yl)-2-oxoacetaldehyde is O=CC(=O)C1CN(c2ccccc2)CN(c2ccccc2)C1.
What is the InChIKey of 2-(1,3-diphenyl-1,3-diazinan-5-yl)-2-oxoacetaldehyde?
The InChIKey is AMJHVJZBVFVZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c21-13-18(22)15-11-19(16-7-3-1-4-8-16)14-20(12-15)17-9-5-2-6-10-17/h1-10,13,15H,11-12,14H2.
What are the key properties of 2-(1,3-diphenyl-1,3-diazinan-5-yl)-2-oxoacetaldehyde?
2-(1,3-diphenyl-1,3-diazinan-5-yl)-2-oxoacetaldehyde has a molecular weight of 294.35 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-diphenyl-1,3-diazinan-5-yl)-2-oxoacetaldehyde is sourced from PubChem (CID 174395602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).