1,3,5-tris[(4-methoxyphenyl)methyl]triazinane

C27H33N3O3 — CID 69010475

IUPAC1,3,5-tris[(4-methoxyphenyl)methyl]triazinane
SMILESCOc1ccc(CC2CN(Cc3ccc(OC)cc3)NN(Cc3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C27H33N3O3/c1-31-25-10-4-21(5-11-25)16-24-19-29(17-22-6-12-26(32-2)13-7-22)28-30(20-24)18-23-8-14-27(33-3)15-9-23/h4-15,24,28H,16-20H2,1-3H3
InChIKeyFPIXYTPUHGTYRQ-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.31
Rot. Bonds9

About 1,3,5-tris[(4-methoxyphenyl)methyl]triazinane

1,3,5-tris[(4-methoxyphenyl)methyl]triazinane (PubChem CID 69010475) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 1,3,5-tris[(4-methoxyphenyl)methyl]triazinane.

Molecular Properties

Compound Name1,3,5-tris[(4-methoxyphenyl)methyl]triazinane
PubChem CID69010475
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name1,3,5-tris[(4-methoxyphenyl)methyl]triazinane
SMILESCOc1ccc(CC2CN(Cc3ccc(OC)cc3)NN(Cc3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C27H33N3O3/c1-31-25-10-4-21(5-11-25)16-24-19-29(17-22-6-12-26(32-2)13-7-22)28-30(20-24)18-23-8-14-27(33-3)15-9-23/h4-15,24,28H,16-20H2,1-3H3
InChIKeyFPIXYTPUHGTYRQ-UHFFFAOYSA-N
XLogP4.31
TPSA46.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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2-[(4-methoxyphenyl)methyl]azetidine
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CID 63388374
(3R)-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine
CID 86328502
(2R)-1-[(4-methoxyphenyl)methyl]-2-[[[(2R)-1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyldisulfanyl]methyl]aziridine
CID 101363840

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[(4-methoxyphenyl)methyl]triazinane?
The IUPAC name of 1,3,5-tris[(4-methoxyphenyl)methyl]triazinane (CID 69010475) is 1,3,5-tris[(4-methoxyphenyl)methyl]triazinane.
What is the SMILES notation for 1,3,5-tris[(4-methoxyphenyl)methyl]triazinane?
The canonical SMILES for 1,3,5-tris[(4-methoxyphenyl)methyl]triazinane is COc1ccc(CC2CN(Cc3ccc(OC)cc3)NN(Cc3ccc(OC)cc3)C2)cc1.
What is the InChIKey of 1,3,5-tris[(4-methoxyphenyl)methyl]triazinane?
The InChIKey is FPIXYTPUHGTYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-31-25-10-4-21(5-11-25)16-24-19-29(17-22-6-12-26(32-2)13-7-22)28-30(20-24)18-23-8-14-27(33-3)15-9-23/h4-15,24,28H,16-20H2,1-3H3.
What are the key properties of 1,3,5-tris[(4-methoxyphenyl)methyl]triazinane?
1,3,5-tris[(4-methoxyphenyl)methyl]triazinane has a molecular weight of 447.58 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[(4-methoxyphenyl)methyl]triazinane is sourced from PubChem (CID 69010475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).