5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-phenoxyphenyl)benzimidazol-1-yl]pentanamide

C36H37FN8O3 — CID 69188541

About 5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-phenoxyphenyl)benzimidazol-1-yl]pentanamide

5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-phenoxyphenyl)benzimidazol-1-yl]pentanamide (PubChem CID 69188541) has the molecular formula C36H37FN8O3 and a molecular weight of 648.74 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-phenoxyphenyl)benzimidazol-1-yl]pentanamide.

Molecular Properties

• Compound Name: 5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-phenoxyphenyl)benzimidazol-1-yl]pentanamide
• PubChem CID: 69188541
• Molecular Formula: C36H37FN8O3
• Molecular Weight: 648.74 g/mol
• Exact Mass: 648.30
• IUPAC Name: 5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-phenoxyphenyl)benzimidazol-1-yl]pentanamide
• SMILES: NC(=O)C(CCCN=C(N)N)n1c(-c2ccccc2Oc2ccccc2)nc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21
• InChI: InChI=1S/C36H37FN8O3/c37-25-13-15-26(16-14-25)43-19-21-44(22-20-43)35(47)24-12-17-30-29(23-24)42-34(45(30)31(33(38)46)10-6-18-41-36(39)40)28-9-4-5-11-32(28)48-27-7-2-1-3-8-27/h1-5,7-9,11-17,23,31H,6,10,18-22H2,(H2,38,46)(H4,39,40,41)
• InChIKey: MNGSBESQFRVTFB-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 158.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.74
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-phenoxyphenyl)benzimidazol-1-yl]pentanamide?

The IUPAC name of 5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-phenoxyphenyl)benzimidazol-1-yl]pentanamide (CID 69188541) is 5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-phenoxyphenyl)benzimidazol-1-yl]pentanamide.

What is the SMILES notation for 5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-phenoxyphenyl)benzimidazol-1-yl]pentanamide?

The canonical SMILES for 5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-phenoxyphenyl)benzimidazol-1-yl]pentanamide is NC(=O)C(CCCN=C(N)N)n1c(-c2ccccc2Oc2ccccc2)nc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21.

What is the InChIKey of 5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-phenoxyphenyl)benzimidazol-1-yl]pentanamide?

The InChIKey is MNGSBESQFRVTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FN8O3/c37-25-13-15-26(16-14-25)43-19-21-44(22-20-43)35(47)24-12-17-30-29(23-24)42-34(45(30)31(33(38)46)10-6-18-41-36(39)40)28-9-4-5-11-32(28)48-27-7-2-1-3-8-27/h1-5,7-9,11-17,23,31H,6,10,18-22H2,(H2,38,46)(H4,39,40,41).

What are the key properties of 5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-phenoxyphenyl)benzimidazol-1-yl]pentanamide?

5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-phenoxyphenyl)benzimidazol-1-yl]pentanamide has a molecular weight of 648.74 g/mol, XLogP of 4.68, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-phenoxyphenyl)benzimidazol-1-yl]pentanamide is sourced from PubChem (CID 69188541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).