1-(4-methoxyphenyl)-3,5-bis[(2-methylphenyl)methyl]-1,3,5-triazinane

C26H31N3O — CID 171108769

IUPAC1-(4-methoxyphenyl)-3,5-bis[(2-methylphenyl)methyl]-1,3,5-triazinane
SMILESCOc1ccc(N2CN(Cc3ccccc3C)CN(Cc3ccccc3C)C2)cc1
InChIInChI=1S/C26H31N3O/c1-21-8-4-6-10-23(21)16-27-18-28(17-24-11-7-5-9-22(24)2)20-29(19-27)25-12-14-26(30-3)15-13-25/h4-15H,16-20H2,1-3H3
InChIKeyWXCNGYSWIBEYQG-UHFFFAOYSA-N
MW401.55 g/mol
LogP5.01
Rot. Bonds6

About 1-(4-methoxyphenyl)-3,5-bis[(2-methylphenyl)methyl]-1,3,5-triazinane

1-(4-methoxyphenyl)-3,5-bis[(2-methylphenyl)methyl]-1,3,5-triazinane (PubChem CID 171108769) has the molecular formula C26H31N3O and a molecular weight of 401.55 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3,5-bis[(2-methylphenyl)methyl]-1,3,5-triazinane.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3,5-bis[(2-methylphenyl)methyl]-1,3,5-triazinane
PubChem CID171108769
Molecular FormulaC26H31N3O
Molecular Weight401.55 g/mol
Exact Mass401.25
IUPAC Name1-(4-methoxyphenyl)-3,5-bis[(2-methylphenyl)methyl]-1,3,5-triazinane
SMILESCOc1ccc(N2CN(Cc3ccccc3C)CN(Cc3ccccc3C)C2)cc1
InChIInChI=1S/C26H31N3O/c1-21-8-4-6-10-23(21)16-27-18-28(17-24-11-7-5-9-22(24)2)20-29(19-27)25-12-14-26(30-3)15-13-25/h4-15H,16-20H2,1-3H3
InChIKeyWXCNGYSWIBEYQG-UHFFFAOYSA-N
XLogP5.01
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3,5-bis[(2-methylphenyl)methyl]-1,3,5-triazinane?
The IUPAC name of 1-(4-methoxyphenyl)-3,5-bis[(2-methylphenyl)methyl]-1,3,5-triazinane (CID 171108769) is 1-(4-methoxyphenyl)-3,5-bis[(2-methylphenyl)methyl]-1,3,5-triazinane.
What is the SMILES notation for 1-(4-methoxyphenyl)-3,5-bis[(2-methylphenyl)methyl]-1,3,5-triazinane?
The canonical SMILES for 1-(4-methoxyphenyl)-3,5-bis[(2-methylphenyl)methyl]-1,3,5-triazinane is COc1ccc(N2CN(Cc3ccccc3C)CN(Cc3ccccc3C)C2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3,5-bis[(2-methylphenyl)methyl]-1,3,5-triazinane?
The InChIKey is WXCNGYSWIBEYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O/c1-21-8-4-6-10-23(21)16-27-18-28(17-24-11-7-5-9-22(24)2)20-29(19-27)25-12-14-26(30-3)15-13-25/h4-15H,16-20H2,1-3H3.
What are the key properties of 1-(4-methoxyphenyl)-3,5-bis[(2-methylphenyl)methyl]-1,3,5-triazinane?
1-(4-methoxyphenyl)-3,5-bis[(2-methylphenyl)methyl]-1,3,5-triazinane has a molecular weight of 401.55 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3,5-bis[(2-methylphenyl)methyl]-1,3,5-triazinane is sourced from PubChem (CID 171108769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).