2-[2-[3-(4-chlorophenoxy)phenyl]-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzimidazol-1-yl]-5-(diaminomethylideneamino)pentanamide

C36H36ClFN8O3 — CID 69194269

About 2-[2-[3-(4-chlorophenoxy)phenyl]-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzimidazol-1-yl]-5-(diaminomethylideneamino)pentanamide

2-[2-[3-(4-chlorophenoxy)phenyl]-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzimidazol-1-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 69194269) has the molecular formula C36H36ClFN8O3 and a molecular weight of 683.19 g/mol. Its IUPAC name is 2-[2-[3-(4-chlorophenoxy)phenyl]-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzimidazol-1-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: 2-[2-[3-(4-chlorophenoxy)phenyl]-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzimidazol-1-yl]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 69194269
• Molecular Formula: C36H36ClFN8O3
• Molecular Weight: 683.19 g/mol
• Exact Mass: 682.26
• IUPAC Name: 2-[2-[3-(4-chlorophenoxy)phenyl]-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzimidazol-1-yl]-5-(diaminomethylideneamino)pentanamide
• SMILES: NC(=O)C(CCCN=C(N)N)n1c(-c2cccc(Oc3ccc(Cl)cc3)c2)nc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21
• InChI: InChI=1S/C36H36ClFN8O3/c37-25-7-13-28(14-8-25)49-29-4-1-3-23(21-29)34-43-30-22-24(6-15-31(30)46(34)32(33(39)47)5-2-16-42-36(40)41)35(48)45-19-17-44(18-20-45)27-11-9-26(38)10-12-27/h1,3-4,6-15,21-22,32H,2,5,16-20H2,(H2,39,47)(H4,40,41,42)
• InChIKey: XLIBXHIERPKBBM-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 158.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.19
LogP ≤ 5	5.33
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 2-[2-[3-(4-chlorophenoxy)phenyl]-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzimidazol-1-yl]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of 2-[2-[3-(4-chlorophenoxy)phenyl]-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzimidazol-1-yl]-5-(diaminomethylideneamino)pentanamide (CID 69194269) is 2-[2-[3-(4-chlorophenoxy)phenyl]-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzimidazol-1-yl]-5-(diaminomethylideneamino)pentanamide.

What is the SMILES notation for 2-[2-[3-(4-chlorophenoxy)phenyl]-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzimidazol-1-yl]-5-(diaminomethylideneamino)pentanamide?

The canonical SMILES for 2-[2-[3-(4-chlorophenoxy)phenyl]-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzimidazol-1-yl]-5-(diaminomethylideneamino)pentanamide is NC(=O)C(CCCN=C(N)N)n1c(-c2cccc(Oc3ccc(Cl)cc3)c2)nc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21.

What is the InChIKey of 2-[2-[3-(4-chlorophenoxy)phenyl]-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzimidazol-1-yl]-5-(diaminomethylideneamino)pentanamide?

The InChIKey is XLIBXHIERPKBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36ClFN8O3/c37-25-7-13-28(14-8-25)49-29-4-1-3-23(21-29)34-43-30-22-24(6-15-31(30)46(34)32(33(39)47)5-2-16-42-36(40)41)35(48)45-19-17-44(18-20-45)27-11-9-26(38)10-12-27/h1,3-4,6-15,21-22,32H,2,5,16-20H2,(H2,39,47)(H4,40,41,42).

What are the key properties of 2-[2-[3-(4-chlorophenoxy)phenyl]-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzimidazol-1-yl]-5-(diaminomethylideneamino)pentanamide?

2-[2-[3-(4-chlorophenoxy)phenyl]-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzimidazol-1-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 683.19 g/mol, XLogP of 5.33, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-(4-chlorophenoxy)phenyl]-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzimidazol-1-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 69194269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).