2-benzoyl-1-(3-ethylphenyl)-4-methyldiazinan-3-one

C20H22N2O2 — CID 22157429

IUPAC2-benzoyl-1-(3-ethylphenyl)-4-methyldiazinan-3-one
SMILESCCc1cccc(N2CCC(C)C(=O)N2C(=O)c2ccccc2)c1
InChIInChI=1S/C20H22N2O2/c1-3-16-8-7-11-18(14-16)21-13-12-15(2)19(23)22(21)20(24)17-9-5-4-6-10-17/h4-11,14-15H,3,12-13H2,1-2H3
InChIKeyYAQMNJMPKXSEGM-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.68
Rot. Bonds3

About 2-benzoyl-1-(3-ethylphenyl)-4-methyldiazinan-3-one

2-benzoyl-1-(3-ethylphenyl)-4-methyldiazinan-3-one (PubChem CID 22157429) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-benzoyl-1-(3-ethylphenyl)-4-methyldiazinan-3-one.

Molecular Properties

Compound Name2-benzoyl-1-(3-ethylphenyl)-4-methyldiazinan-3-one
PubChem CID22157429
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name2-benzoyl-1-(3-ethylphenyl)-4-methyldiazinan-3-one
SMILESCCc1cccc(N2CCC(C)C(=O)N2C(=O)c2ccccc2)c1
InChIInChI=1S/C20H22N2O2/c1-3-16-8-7-11-18(14-16)21-13-12-15(2)19(23)22(21)20(24)17-9-5-4-6-10-17/h4-11,14-15H,3,12-13H2,1-2H3
InChIKeyYAQMNJMPKXSEGM-UHFFFAOYSA-N
XLogP3.68
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-1-(3-ethylphenyl)-4-methyldiazinan-3-one?
The IUPAC name of 2-benzoyl-1-(3-ethylphenyl)-4-methyldiazinan-3-one (CID 22157429) is 2-benzoyl-1-(3-ethylphenyl)-4-methyldiazinan-3-one.
What is the SMILES notation for 2-benzoyl-1-(3-ethylphenyl)-4-methyldiazinan-3-one?
The canonical SMILES for 2-benzoyl-1-(3-ethylphenyl)-4-methyldiazinan-3-one is CCc1cccc(N2CCC(C)C(=O)N2C(=O)c2ccccc2)c1.
What is the InChIKey of 2-benzoyl-1-(3-ethylphenyl)-4-methyldiazinan-3-one?
The InChIKey is YAQMNJMPKXSEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-3-16-8-7-11-18(14-16)21-13-12-15(2)19(23)22(21)20(24)17-9-5-4-6-10-17/h4-11,14-15H,3,12-13H2,1-2H3.
What are the key properties of 2-benzoyl-1-(3-ethylphenyl)-4-methyldiazinan-3-one?
2-benzoyl-1-(3-ethylphenyl)-4-methyldiazinan-3-one has a molecular weight of 322.41 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-1-(3-ethylphenyl)-4-methyldiazinan-3-one is sourced from PubChem (CID 22157429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).