2-[4-[3-methoxy-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide

C35H36N8O2 — CID 167006421

About 2-[4-[3-methoxy-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide

2-[4-[3-methoxy-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide (PubChem CID 167006421) has the molecular formula C35H36N8O2 and a molecular weight of 600.73 g/mol. Its IUPAC name is 2-[4-[3-methoxy-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide.

Molecular Properties

• Compound Name: 2-[4-[3-methoxy-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide
• PubChem CID: 167006421
• Molecular Formula: C35H36N8O2
• Molecular Weight: 600.73 g/mol
• Exact Mass: 600.30
• IUPAC Name: 2-[4-[3-methoxy-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide
• SMILES: [H]/N=C(\NC(C)C)c1ccc2nc(-c3ccc(Oc4ccc(-c5nc6ccc(/C(=N/[H])NC(C)C)cc6[nH]5)c(OC)c4)cc3)[nH]c2c1
• InChI: InChI=1S/C35H36N8O2/c1-19(2)38-32(36)22-8-14-27-29(16-22)42-34(40-27)21-6-10-24(11-7-21)45-25-12-13-26(31(18-25)44-5)35-41-28-15-9-23(17-30(28)43-35)33(37)39-20(3)4/h6-20H,1-5H3,(H2,36,38)(H2,37,39)(H,40,42)(H,41,43)
• InChIKey: UWCYCDOIXYYAPS-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 147.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	600.73
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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-[3-methoxy-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide?

The IUPAC name of 2-[4-[3-methoxy-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide (CID 167006421) is 2-[4-[3-methoxy-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide.

What is the SMILES notation for 2-[4-[3-methoxy-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide?

The canonical SMILES for 2-[4-[3-methoxy-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide is [H]/N=C(\NC(C)C)c1ccc2nc(-c3ccc(Oc4ccc(-c5nc6ccc(/C(=N/[H])NC(C)C)cc6[nH]5)c(OC)c4)cc3)[nH]c2c1.

What is the InChIKey of 2-[4-[3-methoxy-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide?

The InChIKey is UWCYCDOIXYYAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N8O2/c1-19(2)38-32(36)22-8-14-27-29(16-22)42-34(40-27)21-6-10-24(11-7-21)45-25-12-13-26(31(18-25)44-5)35-41-28-15-9-23(17-30(28)43-35)33(37)39-20(3)4/h6-20H,1-5H3,(H2,36,38)(H2,37,39)(H,40,42)(H,41,43).

What are the key properties of 2-[4-[3-methoxy-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide?

2-[4-[3-methoxy-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide has a molecular weight of 600.73 g/mol, XLogP of 7.22, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-methoxy-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 167006421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).