2-[4-[[6-[[4-[5-(1-aminoethenyl)-1-methylbenzimidazol-2-yl]phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]-1-methylbenzimidazole-5-carboximidamide

C38H34N8O2 — CID 162214522

About 2-[4-[[6-[[4-[5-(1-aminoethenyl)-1-methylbenzimidazol-2-yl]phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]-1-methylbenzimidazole-5-carboximidamide

2-[4-[[6-[[4-[5-(1-aminoethenyl)-1-methylbenzimidazol-2-yl]phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]-1-methylbenzimidazole-5-carboximidamide (PubChem CID 162214522) has the molecular formula C38H34N8O2 and a molecular weight of 634.74 g/mol. Its IUPAC name is 2-[4-[[6-[[4-[5-(1-aminoethenyl)-1-methylbenzimidazol-2-yl]phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]-1-methylbenzimidazole-5-carboximidamide.

Molecular Properties

• Compound Name: 2-[4-[[6-[[4-[5-(1-aminoethenyl)-1-methylbenzimidazol-2-yl]phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]-1-methylbenzimidazole-5-carboximidamide
• PubChem CID: 162214522
• Molecular Formula: C38H34N8O2
• Molecular Weight: 634.74 g/mol
• Exact Mass: 634.28
• IUPAC Name: 2-[4-[[6-[[4-[5-(1-aminoethenyl)-1-methylbenzimidazol-2-yl]phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]-1-methylbenzimidazole-5-carboximidamide
• SMILES: [H]/N=C(\N)c1ccc2c(c1)nc(-c1ccc(OCc3cccc(COc4ccc(-c5nc6cc(C(=C)N)ccc6n5C)cc4)n3)cc1)n2C
• InChI: InChI=1S/C38H34N8O2/c1-23(39)26-11-17-34-32(19-26)43-37(45(34)2)24-7-13-30(14-8-24)47-21-28-5-4-6-29(42-28)22-48-31-15-9-25(10-16-31)38-44-33-20-27(36(40)41)12-18-35(33)46(38)3/h4-20H,1,21-22,39H2,2-3H3,(H3,40,41)
• InChIKey: DDBMNSYYNNSZOU-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 142.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.74
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[[6-[[4-[5-(1-aminoethenyl)-1-methylbenzimidazol-2-yl]phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]-1-methylbenzimidazole-5-carboximidamide?

The IUPAC name of 2-[4-[[6-[[4-[5-(1-aminoethenyl)-1-methylbenzimidazol-2-yl]phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]-1-methylbenzimidazole-5-carboximidamide (CID 162214522) is 2-[4-[[6-[[4-[5-(1-aminoethenyl)-1-methylbenzimidazol-2-yl]phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]-1-methylbenzimidazole-5-carboximidamide.

What is the SMILES notation for 2-[4-[[6-[[4-[5-(1-aminoethenyl)-1-methylbenzimidazol-2-yl]phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]-1-methylbenzimidazole-5-carboximidamide?

The canonical SMILES for 2-[4-[[6-[[4-[5-(1-aminoethenyl)-1-methylbenzimidazol-2-yl]phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]-1-methylbenzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2c(c1)nc(-c1ccc(OCc3cccc(COc4ccc(-c5nc6cc(C(=C)N)ccc6n5C)cc4)n3)cc1)n2C.

What is the InChIKey of 2-[4-[[6-[[4-[5-(1-aminoethenyl)-1-methylbenzimidazol-2-yl]phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]-1-methylbenzimidazole-5-carboximidamide?

The InChIKey is DDBMNSYYNNSZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N8O2/c1-23(39)26-11-17-34-32(19-26)43-37(45(34)2)24-7-13-30(14-8-24)47-21-28-5-4-6-29(42-28)22-48-31-15-9-25(10-16-31)38-44-33-20-27(36(40)41)12-18-35(33)46(38)3/h4-20H,1,21-22,39H2,2-3H3,(H3,40,41).

What are the key properties of 2-[4-[[6-[[4-[5-(1-aminoethenyl)-1-methylbenzimidazol-2-yl]phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]-1-methylbenzimidazole-5-carboximidamide?

2-[4-[[6-[[4-[5-(1-aminoethenyl)-1-methylbenzimidazol-2-yl]phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]-1-methylbenzimidazole-5-carboximidamide has a molecular weight of 634.74 g/mol, XLogP of 6.56, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[6-[[4-[5-(1-aminoethenyl)-1-methylbenzimidazol-2-yl]phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]-1-methylbenzimidazole-5-carboximidamide is sourced from PubChem (CID 162214522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).