N-(2-aminophenyl)-4-iodobenzamide;4-[(E)-2-(4,6-diamino-1,3,5-triazin-2-yl)ethenyl]-N-(2-methylphenyl)benzamide;6-ethenyl-1,3,5-triazine-2,4-diamine

C37H36IN13O2 — CID 161312407

IUPACN-(2-aminophenyl)-4-iodobenzamide;4-[(E)-2-(4,6-diamino-1,3,5-triazin-2-yl)ethenyl]-N-(2-methylphenyl)benzamide;6-ethenyl-1,3,5-triazine-2,4-diamine
SMILESC=Cc1nc(N)nc(N)n1.Cc1ccccc1NC(=O)c1ccc(/C=C/c2nc(N)nc(N)n2)cc1.Nc1ccccc1NC(=O)c1ccc(I)cc1
InChIInChI=1S/C19H18N6O.C13H11IN2O.C5H7N5/c1-12-4-2-3-5-15(12)22-17(26)14-9-6-13(7-10-14)8-11-16-23-18(20)25-19(21)24-16;14-10-7-5-9(6-8-10)13(17)16-12-4-2-1-3-11(12)15;1-2-3-8-4(6)10-5(7)9-3/h2-11H,1H3,(H,22,26)(H4,20,21,23,24,25);1-8H,15H2,(H,16,17);2H,1H2,(H4,6,7,8,9,10)/b11-8+;;
InChIKeyVJBHPWAJWFSERI-OHENRDTHSA-N
MW821.69 g/mol
LogP5.57
Rot. Bonds7

About N-(2-aminophenyl)-4-iodobenzamide;4-[(E)-2-(4,6-diamino-1,3,5-triazin-2-yl)ethenyl]-N-(2-methylphenyl)benzamide;6-ethenyl-1,3,5-triazine-2,4-diamine

N-(2-aminophenyl)-4-iodobenzamide;4-[(E)-2-(4,6-diamino-1,3,5-triazin-2-yl)ethenyl]-N-(2-methylphenyl)benzamide;6-ethenyl-1,3,5-triazine-2,4-diamine (PubChem CID 161312407) has the molecular formula C37H36IN13O2 and a molecular weight of 821.69 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-iodobenzamide;4-[(E)-2-(4,6-diamino-1,3,5-triazin-2-yl)ethenyl]-N-(2-methylphenyl)benzamide;6-ethenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-iodobenzamide;4-[(E)-2-(4,6-diamino-1,3,5-triazin-2-yl)ethenyl]-N-(2-methylphenyl)benzamide;6-ethenyl-1,3,5-triazine-2,4-diamine
PubChem CID161312407
Molecular FormulaC37H36IN13O2
Molecular Weight821.69 g/mol
Exact Mass821.22
IUPAC NameN-(2-aminophenyl)-4-iodobenzamide;4-[(E)-2-(4,6-diamino-1,3,5-triazin-2-yl)ethenyl]-N-(2-methylphenyl)benzamide;6-ethenyl-1,3,5-triazine-2,4-diamine
SMILESC=Cc1nc(N)nc(N)n1.Cc1ccccc1NC(=O)c1ccc(/C=C/c2nc(N)nc(N)n2)cc1.Nc1ccccc1NC(=O)c1ccc(I)cc1
InChIInChI=1S/C19H18N6O.C13H11IN2O.C5H7N5/c1-12-4-2-3-5-15(12)22-17(26)14-9-6-13(7-10-14)8-11-16-23-18(20)25-19(21)24-16;14-10-7-5-9(6-8-10)13(17)16-12-4-2-1-3-11(12)15;1-2-3-8-4(6)10-5(7)9-3/h2-11H,1H3,(H,22,26)(H4,20,21,23,24,25);1-8H,15H2,(H,16,17);2H,1H2,(H4,6,7,8,9,10)/b11-8+;;
InChIKeyVJBHPWAJWFSERI-OHENRDTHSA-N
XLogP5.57
TPSA265.64 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500821.69
LogP ≤ 55.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

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ethane;4-methyl-N-(2-methylphenyl)benzamide
CID 145337643
4-[(2-aminophenyl)carbamoyl]benzoic acid
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CID 2746
N-(2-methylphenyl)-4-[[(E)-2-phenylethenyl]sulfonylamino]benzamide
CID 9341925
4-[3-(N-aminoanilino)-3-oxoprop-1-enyl]-N-(2-aminophenyl)benzamide
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CID 107671931

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-iodobenzamide;4-[(E)-2-(4,6-diamino-1,3,5-triazin-2-yl)ethenyl]-N-(2-methylphenyl)benzamide;6-ethenyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of N-(2-aminophenyl)-4-iodobenzamide;4-[(E)-2-(4,6-diamino-1,3,5-triazin-2-yl)ethenyl]-N-(2-methylphenyl)benzamide;6-ethenyl-1,3,5-triazine-2,4-diamine (CID 161312407) is N-(2-aminophenyl)-4-iodobenzamide;4-[(E)-2-(4,6-diamino-1,3,5-triazin-2-yl)ethenyl]-N-(2-methylphenyl)benzamide;6-ethenyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for N-(2-aminophenyl)-4-iodobenzamide;4-[(E)-2-(4,6-diamino-1,3,5-triazin-2-yl)ethenyl]-N-(2-methylphenyl)benzamide;6-ethenyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for N-(2-aminophenyl)-4-iodobenzamide;4-[(E)-2-(4,6-diamino-1,3,5-triazin-2-yl)ethenyl]-N-(2-methylphenyl)benzamide;6-ethenyl-1,3,5-triazine-2,4-diamine is C=Cc1nc(N)nc(N)n1.Cc1ccccc1NC(=O)c1ccc(/C=C/c2nc(N)nc(N)n2)cc1.Nc1ccccc1NC(=O)c1ccc(I)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-iodobenzamide;4-[(E)-2-(4,6-diamino-1,3,5-triazin-2-yl)ethenyl]-N-(2-methylphenyl)benzamide;6-ethenyl-1,3,5-triazine-2,4-diamine?
The InChIKey is VJBHPWAJWFSERI-OHENRDTHSA-N. The full InChI is InChI=1S/C19H18N6O.C13H11IN2O.C5H7N5/c1-12-4-2-3-5-15(12)22-17(26)14-9-6-13(7-10-14)8-11-16-23-18(20)25-19(21)24-16;14-10-7-5-9(6-8-10)13(17)16-12-4-2-1-3-11(12)15;1-2-3-8-4(6)10-5(7)9-3/h2-11H,1H3,(H,22,26)(H4,20,21,23,24,25);1-8H,15H2,(H,16,17);2H,1H2,(H4,6,7,8,9,10)/b11-8+;;.
What are the key properties of N-(2-aminophenyl)-4-iodobenzamide;4-[(E)-2-(4,6-diamino-1,3,5-triazin-2-yl)ethenyl]-N-(2-methylphenyl)benzamide;6-ethenyl-1,3,5-triazine-2,4-diamine?
N-(2-aminophenyl)-4-iodobenzamide;4-[(E)-2-(4,6-diamino-1,3,5-triazin-2-yl)ethenyl]-N-(2-methylphenyl)benzamide;6-ethenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 821.69 g/mol, XLogP of 5.57, 7 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-iodobenzamide;4-[(E)-2-(4,6-diamino-1,3,5-triazin-2-yl)ethenyl]-N-(2-methylphenyl)benzamide;6-ethenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 161312407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).