4-ethylmorpholine;4-(3-methoxyphenyl)-N-methyl-N-morpholin-4-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-(3-methoxyphenyl)imidazole-1-carboxylate

C39H46N8O9 — CID 158760378

About 4-ethylmorpholine;4-(3-methoxyphenyl)-N-methyl-N-morpholin-4-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-(3-methoxyphenyl)imidazole-1-carboxylate

4-ethylmorpholine;4-(3-methoxyphenyl)-N-methyl-N-morpholin-4-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-(3-methoxyphenyl)imidazole-1-carboxylate (PubChem CID 158760378) has the molecular formula C39H46N8O9 and a molecular weight of 770.84 g/mol. Its IUPAC name is 4-ethylmorpholine;4-(3-methoxyphenyl)-N-methyl-N-morpholin-4-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-(3-methoxyphenyl)imidazole-1-carboxylate.

Molecular Properties

• Compound Name: 4-ethylmorpholine;4-(3-methoxyphenyl)-N-methyl-N-morpholin-4-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-(3-methoxyphenyl)imidazole-1-carboxylate
• PubChem CID: 158760378
• Molecular Formula: C39H46N8O9
• Molecular Weight: 770.84 g/mol
• Exact Mass: 770.34
• IUPAC Name: 4-ethylmorpholine;4-(3-methoxyphenyl)-N-methyl-N-morpholin-4-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-(3-methoxyphenyl)imidazole-1-carboxylate
• SMILES: CCN1CCOCC1.COc1cccc(-c2cn(C(=O)N(C)N3CCOCC3)cn2)c1.COc1cccc(-c2cn(C(=O)Oc3ccc([N+](=O)[O-])cc3)cn2)c1
• InChI: InChI=1S/C17H13N3O5.C16H20N4O3.C6H13NO/c1-24-15-4-2-3-12(9-15)16-10-19(11-18-16)17(21)25-14-7-5-13(6-8-14)20(22)23;1-18(20-6-8-23-9-7-20)16(21)19-11-15(17-12-19)13-4-3-5-14(10-13)22-2;1-2-7-3-5-8-6-4-7/h2-11H,1H3;3-5,10-12H,6-9H2,1-2H3;2-6H2,1H3
• InChIKey: YRAPCZIGYYVLJI-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 168.79 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.84
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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 4-ethylmorpholine;4-(3-methoxyphenyl)-N-methyl-N-morpholin-4-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-(3-methoxyphenyl)imidazole-1-carboxylate?

The IUPAC name of 4-ethylmorpholine;4-(3-methoxyphenyl)-N-methyl-N-morpholin-4-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-(3-methoxyphenyl)imidazole-1-carboxylate (CID 158760378) is 4-ethylmorpholine;4-(3-methoxyphenyl)-N-methyl-N-morpholin-4-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-(3-methoxyphenyl)imidazole-1-carboxylate.

What is the SMILES notation for 4-ethylmorpholine;4-(3-methoxyphenyl)-N-methyl-N-morpholin-4-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-(3-methoxyphenyl)imidazole-1-carboxylate?

The canonical SMILES for 4-ethylmorpholine;4-(3-methoxyphenyl)-N-methyl-N-morpholin-4-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-(3-methoxyphenyl)imidazole-1-carboxylate is CCN1CCOCC1.COc1cccc(-c2cn(C(=O)N(C)N3CCOCC3)cn2)c1.COc1cccc(-c2cn(C(=O)Oc3ccc([N+](=O)[O-])cc3)cn2)c1.

What is the InChIKey of 4-ethylmorpholine;4-(3-methoxyphenyl)-N-methyl-N-morpholin-4-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-(3-methoxyphenyl)imidazole-1-carboxylate?

The InChIKey is YRAPCZIGYYVLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5.C16H20N4O3.C6H13NO/c1-24-15-4-2-3-12(9-15)16-10-19(11-18-16)17(21)25-14-7-5-13(6-8-14)20(22)23;1-18(20-6-8-23-9-7-20)16(21)19-11-15(17-12-19)13-4-3-5-14(10-13)22-2;1-2-7-3-5-8-6-4-7/h2-11H,1H3;3-5,10-12H,6-9H2,1-2H3;2-6H2,1H3.

What are the key properties of 4-ethylmorpholine;4-(3-methoxyphenyl)-N-methyl-N-morpholin-4-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-(3-methoxyphenyl)imidazole-1-carboxylate?

4-ethylmorpholine;4-(3-methoxyphenyl)-N-methyl-N-morpholin-4-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-(3-methoxyphenyl)imidazole-1-carboxylate has a molecular weight of 770.84 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethylmorpholine;4-(3-methoxyphenyl)-N-methyl-N-morpholin-4-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-(3-methoxyphenyl)imidazole-1-carboxylate is sourced from PubChem (CID 158760378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).