N-[2-(2-benzyl-1,3-dioxol-4-yl)-4-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide

C38H47N5O4 — CID 70109569

About N-[2-(2-benzyl-1,3-dioxol-4-yl)-4-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide

N-[2-(2-benzyl-1,3-dioxol-4-yl)-4-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide (PubChem CID 70109569) has the molecular formula C38H47N5O4 and a molecular weight of 637.83 g/mol. Its IUPAC name is N-[2-(2-benzyl-1,3-dioxol-4-yl)-4-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[2-(2-benzyl-1,3-dioxol-4-yl)-4-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
• PubChem CID: 70109569
• Molecular Formula: C38H47N5O4
• Molecular Weight: 637.83 g/mol
• Exact Mass: 637.36
• IUPAC Name: N-[2-(2-benzyl-1,3-dioxol-4-yl)-4-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
• SMILES: CCOCCn1c(NC2CCN(CCC(CN(C)C(=O)c3ccccc3)C3=COC(Cc4ccccc4)O3)CC2)nc2ccccc21
• InChI: InChI=1S/C38H47N5O4/c1-3-45-25-24-43-34-17-11-10-16-33(34)40-38(43)39-32-19-22-42(23-20-32)21-18-31(27-41(2)37(44)30-14-8-5-9-15-30)35-28-46-36(47-35)26-29-12-6-4-7-13-29/h4-17,28,31-32,36H,3,18-27H2,1-2H3,(H,39,40)
• InChIKey: QXWYQRFUKQFAFG-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 81.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.83
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-(2-benzyl-1,3-dioxol-4-yl)-4-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide (CID 70109569) is N-[2-(2-benzyl-1,3-dioxol-4-yl)-4-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide.

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

The canonical SMILES for N-[2-(2-benzyl-1,3-dioxol-4-yl)-4-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide is CCOCCn1c(NC2CCN(CCC(CN(C)C(=O)c3ccccc3)C3=COC(Cc4ccccc4)O3)CC2)nc2ccccc21.

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

The InChIKey is QXWYQRFUKQFAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N5O4/c1-3-45-25-24-43-34-17-11-10-16-33(34)40-38(43)39-32-19-22-42(23-20-32)21-18-31(27-41(2)37(44)30-14-8-5-9-15-30)35-28-46-36(47-35)26-29-12-6-4-7-13-29/h4-17,28,31-32,36H,3,18-27H2,1-2H3,(H,39,40).

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

N-[2-(2-benzyl-1,3-dioxol-4-yl)-4-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide has a molecular weight of 637.83 g/mol, XLogP of 6.18, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-benzyl-1,3-dioxol-4-yl)-4-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide is sourced from PubChem (CID 70109569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).