N-[5-tert-butyl-3-(imidazole-1-carbonyl)-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide

C33H36N4O6 — CID 67091315

About N-[5-tert-butyl-3-(imidazole-1-carbonyl)-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide

N-[5-tert-butyl-3-(imidazole-1-carbonyl)-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide (PubChem CID 67091315) has the molecular formula C33H36N4O6 and a molecular weight of 584.67 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(imidazole-1-carbonyl)-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-[5-tert-butyl-3-(imidazole-1-carbonyl)-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
• PubChem CID: 67091315
• Molecular Formula: C33H36N4O6
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.26
• IUPAC Name: N-[5-tert-butyl-3-(imidazole-1-carbonyl)-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
• SMILES: COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1C(=O)n1ccnc1
• InChI: InChI=1S/C33H36N4O6/c1-33(2,3)22-19-26(32(40)37-12-11-34-21-37)30(41-4)27(20-22)35-31(39)29(38)25-9-10-28(24-8-6-5-7-23(24)25)43-18-15-36-13-16-42-17-14-36/h5-12,19-21H,13-18H2,1-4H3,(H,35,39)
• InChIKey: OINNPLJZUXRDGP-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 111.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.67
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(imidazole-1-carbonyl)-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide?

The IUPAC name of N-[5-tert-butyl-3-(imidazole-1-carbonyl)-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide (CID 67091315) is N-[5-tert-butyl-3-(imidazole-1-carbonyl)-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide.

What is the SMILES notation for N-[5-tert-butyl-3-(imidazole-1-carbonyl)-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide?

The canonical SMILES for N-[5-tert-butyl-3-(imidazole-1-carbonyl)-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide is COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1C(=O)n1ccnc1.

What is the InChIKey of N-[5-tert-butyl-3-(imidazole-1-carbonyl)-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide?

The InChIKey is OINNPLJZUXRDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O6/c1-33(2,3)22-19-26(32(40)37-12-11-34-21-37)30(41-4)27(20-22)35-31(39)29(38)25-9-10-28(24-8-6-5-7-23(24)25)43-18-15-36-13-16-42-17-14-36/h5-12,19-21H,13-18H2,1-4H3,(H,35,39).

What are the key properties of N-[5-tert-butyl-3-(imidazole-1-carbonyl)-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide?

N-[5-tert-butyl-3-(imidazole-1-carbonyl)-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide has a molecular weight of 584.67 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-tert-butyl-3-(imidazole-1-carbonyl)-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide is sourced from PubChem (CID 67091315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).