1-methyl-5-(4-methylphenyl)-3-phenacyl-1,3,5-triazinan-2-one

C19H21N3O2 — CID 73055817

IUPAC1-methyl-5-(4-methylphenyl)-3-phenacyl-1,3,5-triazinan-2-one
SMILESCc1ccc(N2CN(C)C(=O)N(CC(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C19H21N3O2/c1-15-8-10-17(11-9-15)22-13-20(2)19(24)21(14-22)12-18(23)16-6-4-3-5-7-16/h3-11H,12-14H2,1-2H3
InChIKeyHEQUFFHKXCOSHL-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.97
Rot. Bonds4

About 1-methyl-5-(4-methylphenyl)-3-phenacyl-1,3,5-triazinan-2-one

1-methyl-5-(4-methylphenyl)-3-phenacyl-1,3,5-triazinan-2-one (PubChem CID 73055817) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 1-methyl-5-(4-methylphenyl)-3-phenacyl-1,3,5-triazinan-2-one.

Molecular Properties

Compound Name1-methyl-5-(4-methylphenyl)-3-phenacyl-1,3,5-triazinan-2-one
PubChem CID73055817
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name1-methyl-5-(4-methylphenyl)-3-phenacyl-1,3,5-triazinan-2-one
SMILESCc1ccc(N2CN(C)C(=O)N(CC(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C19H21N3O2/c1-15-8-10-17(11-9-15)22-13-20(2)19(24)21(14-22)12-18(23)16-6-4-3-5-7-16/h3-11H,12-14H2,1-2H3
InChIKeyHEQUFFHKXCOSHL-UHFFFAOYSA-N
XLogP2.97
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(4-methylphenyl)-3-phenacyl-1,3,5-triazinan-2-one?
The IUPAC name of 1-methyl-5-(4-methylphenyl)-3-phenacyl-1,3,5-triazinan-2-one (CID 73055817) is 1-methyl-5-(4-methylphenyl)-3-phenacyl-1,3,5-triazinan-2-one.
What is the SMILES notation for 1-methyl-5-(4-methylphenyl)-3-phenacyl-1,3,5-triazinan-2-one?
The canonical SMILES for 1-methyl-5-(4-methylphenyl)-3-phenacyl-1,3,5-triazinan-2-one is Cc1ccc(N2CN(C)C(=O)N(CC(=O)c3ccccc3)C2)cc1.
What is the InChIKey of 1-methyl-5-(4-methylphenyl)-3-phenacyl-1,3,5-triazinan-2-one?
The InChIKey is HEQUFFHKXCOSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-15-8-10-17(11-9-15)22-13-20(2)19(24)21(14-22)12-18(23)16-6-4-3-5-7-16/h3-11H,12-14H2,1-2H3.
What are the key properties of 1-methyl-5-(4-methylphenyl)-3-phenacyl-1,3,5-triazinan-2-one?
1-methyl-5-(4-methylphenyl)-3-phenacyl-1,3,5-triazinan-2-one has a molecular weight of 323.40 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(4-methylphenyl)-3-phenacyl-1,3,5-triazinan-2-one is sourced from PubChem (CID 73055817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).