N-[3-[1-[2-(dicyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]-2-(4-methoxyphenyl)acetamide

C33H44N4O3 — CID 16985663

About N-[3-[1-[2-(dicyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]-2-(4-methoxyphenyl)acetamide

N-[3-[1-[2-(dicyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 16985663) has the molecular formula C33H44N4O3 and a molecular weight of 544.74 g/mol. Its IUPAC name is N-[3-[1-[2-(dicyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[3-[1-[2-(dicyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]-2-(4-methoxyphenyl)acetamide
• PubChem CID: 16985663
• Molecular Formula: C33H44N4O3
• Molecular Weight: 544.74 g/mol
• Exact Mass: 544.34
• IUPAC Name: N-[3-[1-[2-(dicyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]-2-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(CC(=O)NCCCc2nc3ccccc3n2CC(=O)N(C2CCCCC2)C2CCCCC2)cc1
• InChI: InChI=1S/C33H44N4O3/c1-40-28-20-18-25(19-21-28)23-32(38)34-22-10-17-31-35-29-15-8-9-16-30(29)36(31)24-33(39)37(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h8-9,15-16,18-21,26-27H,2-7,10-14,17,22-24H2,1H3,(H,34,38)
• InChIKey: JLLCNMSFGIGPBS-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.74
LogP ≤ 5	5.83
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-[3-[1-[2-(dicyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]-2-(4-methoxyphenyl)acetamide?

The IUPAC name of N-[3-[1-[2-(dicyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]-2-(4-methoxyphenyl)acetamide (CID 16985663) is N-[3-[1-[2-(dicyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]-2-(4-methoxyphenyl)acetamide.

What is the SMILES notation for N-[3-[1-[2-(dicyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]-2-(4-methoxyphenyl)acetamide?

The canonical SMILES for N-[3-[1-[2-(dicyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)NCCCc2nc3ccccc3n2CC(=O)N(C2CCCCC2)C2CCCCC2)cc1.

What is the InChIKey of N-[3-[1-[2-(dicyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]-2-(4-methoxyphenyl)acetamide?

The InChIKey is JLLCNMSFGIGPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O3/c1-40-28-20-18-25(19-21-28)23-32(38)34-22-10-17-31-35-29-15-8-9-16-30(29)36(31)24-33(39)37(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h8-9,15-16,18-21,26-27H,2-7,10-14,17,22-24H2,1H3,(H,34,38).

What are the key properties of N-[3-[1-[2-(dicyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]-2-(4-methoxyphenyl)acetamide?

N-[3-[1-[2-(dicyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 544.74 g/mol, XLogP of 5.83, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[2-(dicyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 16985663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).