N-prop-2-enyl-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine

C22H23N7O3 — CID 23536696

IUPACN-prop-2-enyl-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine
SMILESC=CCNc1nc2ccccc2n1-c1ncnc(Nc2cc(OC)c(OC)c(OC)c2)n1
InChIInChI=1S/C22H23N7O3/c1-5-10-23-21-27-15-8-6-7-9-16(15)29(21)22-25-13-24-20(28-22)26-14-11-17(30-2)19(32-4)18(12-14)31-3/h5-9,11-13H,1,10H2,2-4H3,(H,23,27)(H,24,25,26,28)
InChIKeyMKQUKTFHEMEGGU-UHFFFAOYSA-N
MW433.47 g/mol
LogP3.58
Rot. Bonds9

About N-prop-2-enyl-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine

N-prop-2-enyl-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine (PubChem CID 23536696) has the molecular formula C22H23N7O3 and a molecular weight of 433.47 g/mol. Its IUPAC name is N-prop-2-enyl-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine.

Molecular Properties

Compound NameN-prop-2-enyl-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine
PubChem CID23536696
Molecular FormulaC22H23N7O3
Molecular Weight433.47 g/mol
Exact Mass433.19
IUPAC NameN-prop-2-enyl-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine
SMILESC=CCNc1nc2ccccc2n1-c1ncnc(Nc2cc(OC)c(OC)c(OC)c2)n1
InChIInChI=1S/C22H23N7O3/c1-5-10-23-21-27-15-8-6-7-9-16(15)29(21)22-25-13-24-20(28-22)26-14-11-17(30-2)19(32-4)18(12-14)31-3/h5-9,11-13H,1,10H2,2-4H3,(H,23,27)(H,24,25,26,28)
InChIKeyMKQUKTFHEMEGGU-UHFFFAOYSA-N
XLogP3.58
TPSA108.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-prop-2-enyl-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-methylphenyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine
CID 23536773
N-(3-fluorophenyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine
CID 23536518
4-[[[1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]methyl]benzenesulfonamide
CID 23535894
N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine
CID 23536704
N-benzyl-5-methoxy-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine
CID 23536718
3-[[1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]benzoic acid
CID 23535788
5-[[4-[2-[(4-chlorophenyl)methylamino]benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]-2-methoxybenzene-1,3-diol
CID 142056761
1-[4-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]-1,3,5-triazin-2-yl]-N-(pyridin-2-ylmethyl)benzimidazol-2-amine
CID 23535649
4-(3-chloroindazol-1-yl)-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine
CID 23535996
3-[[4-[2-[(4-methoxyphenyl)methylamino]benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]benzoic acid
CID 23535805
5-[[4-(2-aminobenzimidazol-1-yl)-1,3,5-triazin-2-yl]amino]-2-methoxyphenol
CID 23536130
4-phenyl-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine
CID 23536125

Frequently Asked Questions

What is the IUPAC name of N-prop-2-enyl-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine?
The IUPAC name of N-prop-2-enyl-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine (CID 23536696) is N-prop-2-enyl-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine.
What is the SMILES notation for N-prop-2-enyl-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine?
The canonical SMILES for N-prop-2-enyl-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine is C=CCNc1nc2ccccc2n1-c1ncnc(Nc2cc(OC)c(OC)c(OC)c2)n1.
What is the InChIKey of N-prop-2-enyl-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine?
The InChIKey is MKQUKTFHEMEGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O3/c1-5-10-23-21-27-15-8-6-7-9-16(15)29(21)22-25-13-24-20(28-22)26-14-11-17(30-2)19(32-4)18(12-14)31-3/h5-9,11-13H,1,10H2,2-4H3,(H,23,27)(H,24,25,26,28).
What are the key properties of N-prop-2-enyl-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine?
N-prop-2-enyl-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine has a molecular weight of 433.47 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enyl-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine is sourced from PubChem (CID 23536696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).