2-[4-[N-methyl-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]anilino]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide

C36H38N8 — CID 164947538

About 2-[4-[N-methyl-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]anilino]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide

2-[4-[N-methyl-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]anilino]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide (PubChem CID 164947538) has the molecular formula C36H38N8 and a molecular weight of 582.76 g/mol. Its IUPAC name is 2-[4-[N-methyl-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]anilino]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide.

Molecular Properties

• Compound Name: 2-[4-[N-methyl-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]anilino]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
• PubChem CID: 164947538
• Molecular Formula: C36H38N8
• Molecular Weight: 582.76 g/mol
• Exact Mass: 582.32
• IUPAC Name: 2-[4-[N-methyl-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]anilino]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
• SMILES: C=C(NC(C)C)c1ccc2nc(-c3ccc(N(C)c4ccc(-c5nc6ccc(/C(N)=N/C(C)C)cc6[nH]5)cc4)cc3)[nH]c2c1
• InChI: InChI=1S/C36H38N8/c1-21(2)38-23(5)26-11-17-30-32(19-26)42-35(40-30)24-7-13-28(14-8-24)44(6)29-15-9-25(10-16-29)36-41-31-18-12-27(20-33(31)43-36)34(37)39-22(3)4/h7-22,38H,5H2,1-4,6H3,(H2,37,39)(H,40,42)(H,41,43)
• InChIKey: XPQRMPKBDVYATA-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 111.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.76
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[N-methyl-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]anilino]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide?

The IUPAC name of 2-[4-[N-methyl-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]anilino]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide (CID 164947538) is 2-[4-[N-methyl-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]anilino]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide.

What is the SMILES notation for 2-[4-[N-methyl-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]anilino]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide?

The canonical SMILES for 2-[4-[N-methyl-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]anilino]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide is C=C(NC(C)C)c1ccc2nc(-c3ccc(N(C)c4ccc(-c5nc6ccc(/C(N)=N/C(C)C)cc6[nH]5)cc4)cc3)[nH]c2c1.

What is the InChIKey of 2-[4-[N-methyl-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]anilino]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide?

The InChIKey is XPQRMPKBDVYATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N8/c1-21(2)38-23(5)26-11-17-30-32(19-26)42-35(40-30)24-7-13-28(14-8-24)44(6)29-15-9-25(10-16-29)36-41-31-18-12-27(20-33(31)43-36)34(37)39-22(3)4/h7-22,38H,5H2,1-4,6H3,(H2,37,39)(H,40,42)(H,41,43).

What are the key properties of 2-[4-[N-methyl-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]anilino]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide?

2-[4-[N-methyl-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]anilino]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide has a molecular weight of 582.76 g/mol, XLogP of 7.62, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[N-methyl-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]anilino]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 164947538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).