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

C40H46N8O — CID 165039279

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

2-[2,3-dimethyl-4-[2,3,5,6-tetramethyl-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide (PubChem CID 165039279) has the molecular formula C40H46N8O and a molecular weight of 654.86 g/mol. Its IUPAC name is 2-[2,3-dimethyl-4-[2,3,5,6-tetramethyl-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-[2,3-dimethyl-4-[2,3,5,6-tetramethyl-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide
• PubChem CID: 165039279
• Molecular Formula: C40H46N8O
• Molecular Weight: 654.86 g/mol
• Exact Mass: 654.38
• IUPAC Name: 2-[2,3-dimethyl-4-[2,3,5,6-tetramethyl-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(Oc4c(C)c(C)c(-c5nc6ccc(/C(=N/[H])NC(C)C)cc6[nH]5)c(C)c4C)c(C)c3C)[nH]c2c1
• InChI: InChI=1S/C40H46N8O/c1-19(2)43-37(41)27-11-14-30-32(17-27)47-39(45-30)29-13-16-34(22(6)21(29)5)49-36-25(9)23(7)35(24(8)26(36)10)40-46-31-15-12-28(18-33(31)48-40)38(42)44-20(3)4/h11-20H,1-10H3,(H2,41,43)(H2,42,44)(H,45,47)(H,46,48)
• InChIKey: RLBGSLJUWXKLCU-UHFFFAOYSA-N
• XLogP: 9.06
• TPSA: 138.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	654.86
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	6
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-[2,3-dimethyl-4-[2,3,5,6-tetramethyl-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-[2,3-dimethyl-4-[2,3,5,6-tetramethyl-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide (CID 165039279) is 2-[2,3-dimethyl-4-[2,3,5,6-tetramethyl-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-[2,3-dimethyl-4-[2,3,5,6-tetramethyl-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-[2,3-dimethyl-4-[2,3,5,6-tetramethyl-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(Oc4c(C)c(C)c(-c5nc6ccc(/C(=N/[H])NC(C)C)cc6[nH]5)c(C)c4C)c(C)c3C)[nH]c2c1.

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

The InChIKey is RLBGSLJUWXKLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N8O/c1-19(2)43-37(41)27-11-14-30-32(17-27)47-39(45-30)29-13-16-34(22(6)21(29)5)49-36-25(9)23(7)35(24(8)26(36)10)40-46-31-15-12-28(18-33(31)48-40)38(42)44-20(3)4/h11-20H,1-10H3,(H2,41,43)(H2,42,44)(H,45,47)(H,46,48).

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

2-[2,3-dimethyl-4-[2,3,5,6-tetramethyl-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 654.86 g/mol, XLogP of 9.06, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-dimethyl-4-[2,3,5,6-tetramethyl-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 165039279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).