N-[4-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-fluorophenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide

C37H48FN5O5 — CID 15410385

About N-[4-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-fluorophenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide

N-[4-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-fluorophenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide (PubChem CID 15410385) has the molecular formula C37H48FN5O5 and a molecular weight of 661.82 g/mol. Its IUPAC name is N-[4-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-fluorophenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-fluorophenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide
• PubChem CID: 15410385
• Molecular Formula: C37H48FN5O5
• Molecular Weight: 661.82 g/mol
• Exact Mass: 661.36
• IUPAC Name: N-[4-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-fluorophenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide
• SMILES: CCOCCn1c(NC2CCN(CCC(CN(C)C(=O)c3cc(OC)c(OC)c(OC)c3)c3ccc(F)cc3)CC2)nc2ccccc21
• InChI: InChI=1S/C37H48FN5O5/c1-6-48-22-21-43-32-10-8-7-9-31(32)40-37(43)39-30-16-19-42(20-17-30)18-15-27(26-11-13-29(38)14-12-26)25-41(2)36(44)28-23-33(45-3)35(47-5)34(24-28)46-4/h7-14,23-24,27,30H,6,15-22,25H2,1-5H3,(H,39,40)
• InChIKey: MLWDUTZVJSBKDU-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 90.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.82
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-fluorophenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide?

The IUPAC name of N-[4-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-fluorophenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide (CID 15410385) is N-[4-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-fluorophenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide.

What is the SMILES notation for N-[4-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-fluorophenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide?

The canonical SMILES for N-[4-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-fluorophenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide is CCOCCn1c(NC2CCN(CCC(CN(C)C(=O)c3cc(OC)c(OC)c(OC)c3)c3ccc(F)cc3)CC2)nc2ccccc21.

What is the InChIKey of N-[4-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-fluorophenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide?

The InChIKey is MLWDUTZVJSBKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48FN5O5/c1-6-48-22-21-43-32-10-8-7-9-31(32)40-37(43)39-30-16-19-42(20-17-30)18-15-27(26-11-13-29(38)14-12-26)25-41(2)36(44)28-23-33(45-3)35(47-5)34(24-28)46-4/h7-14,23-24,27,30H,6,15-22,25H2,1-5H3,(H,39,40).

What are the key properties of N-[4-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-fluorophenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide?

N-[4-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-fluorophenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide has a molecular weight of 661.82 g/mol, XLogP of 6.06, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-fluorophenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide is sourced from PubChem (CID 15410385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).