4-tert-butyl-N-[2-(3,4-dichlorophenyl)-1-[4-[[4-(2-ethoxyethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide

C38H49Cl2N5O2 — CID 67590559

About 4-tert-butyl-N-[2-(3,4-dichlorophenyl)-1-[4-[[4-(2-ethoxyethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide

4-tert-butyl-N-[2-(3,4-dichlorophenyl)-1-[4-[[4-(2-ethoxyethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide (PubChem CID 67590559) has the molecular formula C38H49Cl2N5O2 and a molecular weight of 678.75 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(3,4-dichlorophenyl)-1-[4-[[4-(2-ethoxyethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[2-(3,4-dichlorophenyl)-1-[4-[[4-(2-ethoxyethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
• PubChem CID: 67590559
• Molecular Formula: C38H49Cl2N5O2
• Molecular Weight: 678.75 g/mol
• Exact Mass: 677.33
• IUPAC Name: 4-tert-butyl-N-[2-(3,4-dichlorophenyl)-1-[4-[[4-(2-ethoxyethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
• SMILES: CCOCCc1cccc2[nH]c(NC3CCN(C(C(CC)c4ccc(Cl)c(Cl)c4)N(C)C(=O)c4ccc(C(C)(C)C)cc4)CC3)nc12
• InChI: InChI=1S/C38H49Cl2N5O2/c1-7-30(27-14-17-31(39)32(40)24-27)35(44(6)36(46)26-12-15-28(16-13-26)38(3,4)5)45-21-18-29(19-22-45)41-37-42-33-11-9-10-25(34(33)43-37)20-23-47-8-2/h9-17,24,29-30,35H,7-8,18-23H2,1-6H3,(H2,41,42,43)
• InChIKey: XJXZUAPSKRYHMQ-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.75
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-tert-butyl-N-[2-(3,4-dichlorophenyl)-1-[4-[[4-(2-ethoxyethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide (CID 67590559) is 4-tert-butyl-N-[2-(3,4-dichlorophenyl)-1-[4-[[4-(2-ethoxyethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide.

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

The canonical SMILES for 4-tert-butyl-N-[2-(3,4-dichlorophenyl)-1-[4-[[4-(2-ethoxyethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide is CCOCCc1cccc2[nH]c(NC3CCN(C(C(CC)c4ccc(Cl)c(Cl)c4)N(C)C(=O)c4ccc(C(C)(C)C)cc4)CC3)nc12.

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

The InChIKey is XJXZUAPSKRYHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49Cl2N5O2/c1-7-30(27-14-17-31(39)32(40)24-27)35(44(6)36(46)26-12-15-28(16-13-26)38(3,4)5)45-21-18-29(19-22-45)41-37-42-33-11-9-10-25(34(33)43-37)20-23-47-8-2/h9-17,24,29-30,35H,7-8,18-23H2,1-6H3,(H2,41,42,43).

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

4-tert-butyl-N-[2-(3,4-dichlorophenyl)-1-[4-[[4-(2-ethoxyethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide has a molecular weight of 678.75 g/mol, XLogP of 8.91, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[2-(3,4-dichlorophenyl)-1-[4-[[4-(2-ethoxyethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide is sourced from PubChem (CID 67590559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).