N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-4-methoxybenzamide

C30H42N4O3 — CID 16991346

About N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-4-methoxybenzamide

N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-4-methoxybenzamide (PubChem CID 16991346) has the molecular formula C30H42N4O3 and a molecular weight of 506.69 g/mol. Its IUPAC name is N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-4-methoxybenzamide
• PubChem CID: 16991346
• Molecular Formula: C30H42N4O3
• Molecular Weight: 506.69 g/mol
• Exact Mass: 506.33
• IUPAC Name: N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)NCCCCCc2nc3ccccc3n2CC(=O)N(CC(C)C)CC(C)C)cc1
• InChI: InChI=1S/C30H42N4O3/c1-22(2)19-33(20-23(3)4)29(35)21-34-27-12-9-8-11-26(27)32-28(34)13-7-6-10-18-31-30(36)24-14-16-25(37-5)17-15-24/h8-9,11-12,14-17,22-23H,6-7,10,13,18-21H2,1-5H3,(H,31,36)
• InChIKey: PNSKSISEDIFGDO-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.69
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
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 N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-4-methoxybenzamide?

The IUPAC name of N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-4-methoxybenzamide (CID 16991346) is N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-4-methoxybenzamide.

What is the SMILES notation for N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-4-methoxybenzamide?

The canonical SMILES for N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-4-methoxybenzamide is COc1ccc(C(=O)NCCCCCc2nc3ccccc3n2CC(=O)N(CC(C)C)CC(C)C)cc1.

What is the InChIKey of N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-4-methoxybenzamide?

The InChIKey is PNSKSISEDIFGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O3/c1-22(2)19-33(20-23(3)4)29(35)21-34-27-12-9-8-11-26(27)32-28(34)13-7-6-10-18-31-30(36)24-14-16-25(37-5)17-15-24/h8-9,11-12,14-17,22-23H,6-7,10,13,18-21H2,1-5H3,(H,31,36).

What are the key properties of N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-4-methoxybenzamide?

N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-4-methoxybenzamide has a molecular weight of 506.69 g/mol, XLogP of 5.33, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-4-methoxybenzamide is sourced from PubChem (CID 16991346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).