2-(3,4-dimethoxyphenyl)-N-[5-[1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-2-yl]pentyl]acetamide

C28H36N4O5 — CID 16994273

About 2-(3,4-dimethoxyphenyl)-N-[5-[1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-2-yl]pentyl]acetamide

2-(3,4-dimethoxyphenyl)-N-[5-[1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-2-yl]pentyl]acetamide (PubChem CID 16994273) has the molecular formula C28H36N4O5 and a molecular weight of 508.62 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[5-[1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-2-yl]pentyl]acetamide.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-N-[5-[1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-2-yl]pentyl]acetamide
• PubChem CID: 16994273
• Molecular Formula: C28H36N4O5
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.27
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-N-[5-[1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-2-yl]pentyl]acetamide
• SMILES: COc1ccc(CC(=O)NCCCCCc2nc3ccccc3n2CC(=O)N2CCOCC2)cc1OC
• InChI: InChI=1S/C28H36N4O5/c1-35-24-12-11-21(18-25(24)36-2)19-27(33)29-13-7-3-4-10-26-30-22-8-5-6-9-23(22)32(26)20-28(34)31-14-16-37-17-15-31/h5-6,8-9,11-12,18H,3-4,7,10,13-17,19-20H2,1-2H3,(H,29,33)
• InChIKey: UMOIYFJRZPFSPK-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[5-[1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-2-yl]pentyl]acetamide?

The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[5-[1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-2-yl]pentyl]acetamide (CID 16994273) is 2-(3,4-dimethoxyphenyl)-N-[5-[1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-2-yl]pentyl]acetamide.

What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[5-[1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-2-yl]pentyl]acetamide?

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[5-[1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-2-yl]pentyl]acetamide is COc1ccc(CC(=O)NCCCCCc2nc3ccccc3n2CC(=O)N2CCOCC2)cc1OC.

What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[5-[1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-2-yl]pentyl]acetamide?

The InChIKey is UMOIYFJRZPFSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O5/c1-35-24-12-11-21(18-25(24)36-2)19-27(33)29-13-7-3-4-10-26-30-22-8-5-6-9-23(22)32(26)20-28(34)31-14-16-37-17-15-31/h5-6,8-9,11-12,18H,3-4,7,10,13-17,19-20H2,1-2H3,(H,29,33).

What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[5-[1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-2-yl]pentyl]acetamide?

2-(3,4-dimethoxyphenyl)-N-[5-[1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-2-yl]pentyl]acetamide has a molecular weight of 508.62 g/mol, XLogP of 2.98, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)-N-[5-[1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-2-yl]pentyl]acetamide is sourced from PubChem (CID 16994273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).