2-N-[3-[4-[(4-methoxyphenyl)diazenyl]-N-methylanilino]propyl]-6-methyl-1,3,5-triazine-2,4-diamine

C21H26N8O — CID 21022626

IUPAC2-N-[3-[4-[(4-methoxyphenyl)diazenyl]-N-methylanilino]propyl]-6-methyl-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(/N=N/c2ccc(N(C)CCCNc3nc(C)nc(N)n3)cc2)cc1
InChIInChI=1S/C21H26N8O/c1-15-24-20(22)26-21(25-15)23-13-4-14-29(2)18-9-5-16(6-10-18)27-28-17-7-11-19(30-3)12-8-17/h5-12H,4,13-14H2,1-3H3,(H3,22,23,24,25,26)/b28-27+
InChIKeyBRVCCSXDEZASHP-BYYHNAKLSA-N
MW406.49 g/mol
LogP4.12
Rot. Bonds9

About 2-N-[3-[4-[(4-methoxyphenyl)diazenyl]-N-methylanilino]propyl]-6-methyl-1,3,5-triazine-2,4-diamine

2-N-[3-[4-[(4-methoxyphenyl)diazenyl]-N-methylanilino]propyl]-6-methyl-1,3,5-triazine-2,4-diamine (PubChem CID 21022626) has the molecular formula C21H26N8O and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-N-[3-[4-[(4-methoxyphenyl)diazenyl]-N-methylanilino]propyl]-6-methyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-[4-[(4-methoxyphenyl)diazenyl]-N-methylanilino]propyl]-6-methyl-1,3,5-triazine-2,4-diamine
PubChem CID21022626
Molecular FormulaC21H26N8O
Molecular Weight406.49 g/mol
Exact Mass406.22
IUPAC Name2-N-[3-[4-[(4-methoxyphenyl)diazenyl]-N-methylanilino]propyl]-6-methyl-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(/N=N/c2ccc(N(C)CCCNc3nc(C)nc(N)n3)cc2)cc1
InChIInChI=1S/C21H26N8O/c1-15-24-20(22)26-21(25-15)23-13-4-14-29(2)18-9-5-16(6-10-18)27-28-17-7-11-19(30-3)12-8-17/h5-12H,4,13-14H2,1-3H3,(H3,22,23,24,25,26)/b28-27+
InChIKeyBRVCCSXDEZASHP-BYYHNAKLSA-N
XLogP4.12
TPSA113.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[3-[4-[(4-methoxyphenyl)diazenyl]-N-methylanilino]propyl]-6-methyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[3-[4-[(4-methoxyphenyl)diazenyl]-N-methylanilino]propyl]-6-methyl-1,3,5-triazine-2,4-diamine (CID 21022626) is 2-N-[3-[4-[(4-methoxyphenyl)diazenyl]-N-methylanilino]propyl]-6-methyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[3-[4-[(4-methoxyphenyl)diazenyl]-N-methylanilino]propyl]-6-methyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[3-[4-[(4-methoxyphenyl)diazenyl]-N-methylanilino]propyl]-6-methyl-1,3,5-triazine-2,4-diamine is COc1ccc(/N=N/c2ccc(N(C)CCCNc3nc(C)nc(N)n3)cc2)cc1.
What is the InChIKey of 2-N-[3-[4-[(4-methoxyphenyl)diazenyl]-N-methylanilino]propyl]-6-methyl-1,3,5-triazine-2,4-diamine?
The InChIKey is BRVCCSXDEZASHP-BYYHNAKLSA-N. The full InChI is InChI=1S/C21H26N8O/c1-15-24-20(22)26-21(25-15)23-13-4-14-29(2)18-9-5-16(6-10-18)27-28-17-7-11-19(30-3)12-8-17/h5-12H,4,13-14H2,1-3H3,(H3,22,23,24,25,26)/b28-27+.
What are the key properties of 2-N-[3-[4-[(4-methoxyphenyl)diazenyl]-N-methylanilino]propyl]-6-methyl-1,3,5-triazine-2,4-diamine?
2-N-[3-[4-[(4-methoxyphenyl)diazenyl]-N-methylanilino]propyl]-6-methyl-1,3,5-triazine-2,4-diamine has a molecular weight of 406.49 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-[4-[(4-methoxyphenyl)diazenyl]-N-methylanilino]propyl]-6-methyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 21022626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).