2-(5-tert-butyl-2-methoxy-3-nitrophenyl)-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide

C29H33N3O7 — CID 57418855

About 2-(5-tert-butyl-2-methoxy-3-nitrophenyl)-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide

2-(5-tert-butyl-2-methoxy-3-nitrophenyl)-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide (PubChem CID 57418855) has the molecular formula C29H33N3O7 and a molecular weight of 535.60 g/mol. Its IUPAC name is 2-(5-tert-butyl-2-methoxy-3-nitrophenyl)-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-(5-tert-butyl-2-methoxy-3-nitrophenyl)-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
• PubChem CID: 57418855
• Molecular Formula: C29H33N3O7
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.23
• IUPAC Name: 2-(5-tert-butyl-2-methoxy-3-nitrophenyl)-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
• SMILES: COc1c(C(=O)C(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1[N+](=O)[O-]
• InChI: InChI=1S/C29H33N3O7/c1-29(2,3)19-17-22(27(37-4)24(18-19)32(35)36)26(33)28(34)30-23-9-10-25(21-8-6-5-7-20(21)23)39-16-13-31-11-14-38-15-12-31/h5-10,17-18H,11-16H2,1-4H3,(H,30,34)
• InChIKey: XRWDARXHZDXIRD-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 120.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(5-tert-butyl-2-methoxy-3-nitrophenyl)-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide (CID 57418855) is 2-(5-tert-butyl-2-methoxy-3-nitrophenyl)-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide.

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

The canonical SMILES for 2-(5-tert-butyl-2-methoxy-3-nitrophenyl)-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide is COc1c(C(=O)C(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1[N+](=O)[O-].

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

The InChIKey is XRWDARXHZDXIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O7/c1-29(2,3)19-17-22(27(37-4)24(18-19)32(35)36)26(33)28(34)30-23-9-10-25(21-8-6-5-7-20(21)23)39-16-13-31-11-14-38-15-12-31/h5-10,17-18H,11-16H2,1-4H3,(H,30,34).

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

2-(5-tert-butyl-2-methoxy-3-nitrophenyl)-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide has a molecular weight of 535.60 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-tert-butyl-2-methoxy-3-nitrophenyl)-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide is sourced from PubChem (CID 57418855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).