N-[6-[(diethylaminomethylamino)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide

C30H41FN6O2 — CID 118883061

About N-[6-[(diethylaminomethylamino)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide

N-[6-[(diethylaminomethylamino)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide (PubChem CID 118883061) has the molecular formula C30H41FN6O2 and a molecular weight of 536.70 g/mol. Its IUPAC name is N-[6-[(diethylaminomethylamino)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[6-[(diethylaminomethylamino)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide
• PubChem CID: 118883061
• Molecular Formula: C30H41FN6O2
• Molecular Weight: 536.70 g/mol
• Exact Mass: 536.33
• IUPAC Name: N-[6-[(diethylaminomethylamino)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide
• SMILES: CCN(CC)CNCc1ccc2nc(NC(=O)c3ccc(F)cc3)n(C3CCC(C(=O)NC(C)C)CC3)c2c1
• InChI: InChI=1S/C30H41FN6O2/c1-5-36(6-2)19-32-18-21-7-16-26-27(17-21)37(25-14-10-23(11-15-25)28(38)33-20(3)4)30(34-26)35-29(39)22-8-12-24(31)13-9-22/h7-9,12-13,16-17,20,23,25,32H,5-6,10-11,14-15,18-19H2,1-4H3,(H,33,38)(H,34,35,39)
• InChIKey: IXAKUHNZYROLEI-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 91.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.70
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[(diethylaminomethylamino)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide?

The IUPAC name of N-[6-[(diethylaminomethylamino)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide (CID 118883061) is N-[6-[(diethylaminomethylamino)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide.

What is the SMILES notation for N-[6-[(diethylaminomethylamino)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide?

The canonical SMILES for N-[6-[(diethylaminomethylamino)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide is CCN(CC)CNCc1ccc2nc(NC(=O)c3ccc(F)cc3)n(C3CCC(C(=O)NC(C)C)CC3)c2c1.

What is the InChIKey of N-[6-[(diethylaminomethylamino)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide?

The InChIKey is IXAKUHNZYROLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41FN6O2/c1-5-36(6-2)19-32-18-21-7-16-26-27(17-21)37(25-14-10-23(11-15-25)28(38)33-20(3)4)30(34-26)35-29(39)22-8-12-24(31)13-9-22/h7-9,12-13,16-17,20,23,25,32H,5-6,10-11,14-15,18-19H2,1-4H3,(H,33,38)(H,34,35,39).

What are the key properties of N-[6-[(diethylaminomethylamino)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide?

N-[6-[(diethylaminomethylamino)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide has a molecular weight of 536.70 g/mol, XLogP of 5.07, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(diethylaminomethylamino)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 118883061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).