2-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-N-benzyl-4-N-phenyl-1,3,5-triazine-2,4,6-triamine

C24H21N7O2 — CID 56691085

IUPAC2-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-N-benzyl-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
SMILESC(=N/Nc1nc(NCc2ccccc2)nc(Nc2ccccc2)n1)\c1ccc2c(c1)OCO2
InChIInChI=1S/C24H21N7O2/c1-3-7-17(8-4-1)14-25-22-28-23(27-19-9-5-2-6-10-19)30-24(29-22)31-26-15-18-11-12-20-21(13-18)33-16-32-20/h1-13,15H,14,16H2,(H3,25,27,28,29,30,31)/b26-15+
InChIKeyPHOJTYFZFTUQJG-CVKSISIWSA-N
MW439.48 g/mol
LogP4.40
Rot. Bonds8

About 2-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-N-benzyl-4-N-phenyl-1,3,5-triazine-2,4,6-triamine

2-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-N-benzyl-4-N-phenyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 56691085) has the molecular formula C24H21N7O2 and a molecular weight of 439.48 g/mol. Its IUPAC name is 2-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-N-benzyl-4-N-phenyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-N-benzyl-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
PubChem CID56691085
Molecular FormulaC24H21N7O2
Molecular Weight439.48 g/mol
Exact Mass439.18
IUPAC Name2-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-N-benzyl-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
SMILESC(=N/Nc1nc(NCc2ccccc2)nc(Nc2ccccc2)n1)\c1ccc2c(c1)OCO2
InChIInChI=1S/C24H21N7O2/c1-3-7-17(8-4-1)14-25-22-28-23(27-19-9-5-2-6-10-19)30-24(29-22)31-26-15-18-11-12-20-21(13-18)33-16-32-20/h1-13,15H,14,16H2,(H3,25,27,28,29,30,31)/b26-15+
InChIKeyPHOJTYFZFTUQJG-CVKSISIWSA-N
XLogP4.40
TPSA105.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-N-benzyl-2-N-[(Z)-(2-fluorophenyl)methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 171978862
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-phenyl-1,2,4-triazin-3-amine
CID 6410125
N-(1,3-benzodioxol-5-ylmethylideneamino)naphthalen-2-amine
CID 70582954
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,6-diphenylpyrimidine-2,4-diamine
CID 112937087
2-N,4-N-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 169448282
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine
CID 117089564
2-N-[(3-chlorophenyl)methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 3092796
2-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 6177337
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-7-methyl-4-phenylquinazolin-2-amine
CID 75534449
5-[(E)-[[4-(benzylamino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol
CID 18552485
4-N-benzyl-2-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 3110848
2-N-[(Z)-[4-[(Z)-[[4-anilino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenyl]methylideneamino]-4-N-(4-methoxyphenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 6288005

Frequently Asked Questions

What is the IUPAC name of 2-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-N-benzyl-4-N-phenyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-N-benzyl-4-N-phenyl-1,3,5-triazine-2,4,6-triamine (CID 56691085) is 2-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-N-benzyl-4-N-phenyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-N-benzyl-4-N-phenyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-N-benzyl-4-N-phenyl-1,3,5-triazine-2,4,6-triamine is C(=N/Nc1nc(NCc2ccccc2)nc(Nc2ccccc2)n1)\c1ccc2c(c1)OCO2.
What is the InChIKey of 2-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-N-benzyl-4-N-phenyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is PHOJTYFZFTUQJG-CVKSISIWSA-N. The full InChI is InChI=1S/C24H21N7O2/c1-3-7-17(8-4-1)14-25-22-28-23(27-19-9-5-2-6-10-19)30-24(29-22)31-26-15-18-11-12-20-21(13-18)33-16-32-20/h1-13,15H,14,16H2,(H3,25,27,28,29,30,31)/b26-15+.
What are the key properties of 2-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-N-benzyl-4-N-phenyl-1,3,5-triazine-2,4,6-triamine?
2-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-N-benzyl-4-N-phenyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 439.48 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-N-benzyl-4-N-phenyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 56691085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).