N-[4-[4-[[4-(2-ethoxyethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]-2-pyridin-4-ylbutyl]-N-methylbenzamide

C33H42N6O2 — CID 67591173

About N-[4-[4-[[4-(2-ethoxyethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]-2-pyridin-4-ylbutyl]-N-methylbenzamide

N-[4-[4-[[4-(2-ethoxyethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]-2-pyridin-4-ylbutyl]-N-methylbenzamide (PubChem CID 67591173) has the molecular formula C33H42N6O2 and a molecular weight of 554.74 g/mol. Its IUPAC name is N-[4-[4-[[4-(2-ethoxyethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]-2-pyridin-4-ylbutyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[4-[[4-(2-ethoxyethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]-2-pyridin-4-ylbutyl]-N-methylbenzamide
• PubChem CID: 67591173
• Molecular Formula: C33H42N6O2
• Molecular Weight: 554.74 g/mol
• Exact Mass: 554.34
• IUPAC Name: N-[4-[4-[[4-(2-ethoxyethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]-2-pyridin-4-ylbutyl]-N-methylbenzamide
• SMILES: CCOCCc1cccc2[nH]c(NC3CCN(CCC(CN(C)C(=O)c4ccccc4)c4ccncc4)CC3)nc12
• InChI: InChI=1S/C33H42N6O2/c1-3-41-23-17-26-10-7-11-30-31(26)37-33(36-30)35-29-15-21-39(22-16-29)20-14-28(25-12-18-34-19-13-25)24-38(2)32(40)27-8-5-4-6-9-27/h4-13,18-19,28-29H,3,14-17,20-24H2,1-2H3,(H2,35,36,37)
• InChIKey: MLHJUMLMYLCGAV-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.74
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[[4-(2-ethoxyethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]-2-pyridin-4-ylbutyl]-N-methylbenzamide?

The IUPAC name of N-[4-[4-[[4-(2-ethoxyethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]-2-pyridin-4-ylbutyl]-N-methylbenzamide (CID 67591173) is N-[4-[4-[[4-(2-ethoxyethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]-2-pyridin-4-ylbutyl]-N-methylbenzamide.

What is the SMILES notation for N-[4-[4-[[4-(2-ethoxyethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]-2-pyridin-4-ylbutyl]-N-methylbenzamide?

The canonical SMILES for N-[4-[4-[[4-(2-ethoxyethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]-2-pyridin-4-ylbutyl]-N-methylbenzamide is CCOCCc1cccc2[nH]c(NC3CCN(CCC(CN(C)C(=O)c4ccccc4)c4ccncc4)CC3)nc12.

What is the InChIKey of N-[4-[4-[[4-(2-ethoxyethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]-2-pyridin-4-ylbutyl]-N-methylbenzamide?

The InChIKey is MLHJUMLMYLCGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O2/c1-3-41-23-17-26-10-7-11-30-31(26)37-33(36-30)35-29-15-21-39(22-16-29)20-14-28(25-12-18-34-19-13-25)24-38(2)32(40)27-8-5-4-6-9-27/h4-13,18-19,28-29H,3,14-17,20-24H2,1-2H3,(H2,35,36,37).

What are the key properties of N-[4-[4-[[4-(2-ethoxyethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]-2-pyridin-4-ylbutyl]-N-methylbenzamide?

N-[4-[4-[[4-(2-ethoxyethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]-2-pyridin-4-ylbutyl]-N-methylbenzamide has a molecular weight of 554.74 g/mol, XLogP of 5.36, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[[4-(2-ethoxyethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]-2-pyridin-4-ylbutyl]-N-methylbenzamide is sourced from PubChem (CID 67591173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).