1-ethylpiperidine;4-(3-methoxyphenyl)-N-methyl-N-piperidin-1-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-(3-methoxyphenyl)imidazole-1-carboxylate

C41H50N8O7 — CID 158687303

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

1-ethylpiperidine;4-(3-methoxyphenyl)-N-methyl-N-piperidin-1-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-(3-methoxyphenyl)imidazole-1-carboxylate (PubChem CID 158687303) has the molecular formula C41H50N8O7 and a molecular weight of 766.90 g/mol. Its IUPAC name is 1-ethylpiperidine;4-(3-methoxyphenyl)-N-methyl-N-piperidin-1-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-(3-methoxyphenyl)imidazole-1-carboxylate.

Molecular Properties

• Compound Name: 1-ethylpiperidine;4-(3-methoxyphenyl)-N-methyl-N-piperidin-1-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-(3-methoxyphenyl)imidazole-1-carboxylate
• PubChem CID: 158687303
• Molecular Formula: C41H50N8O7
• Molecular Weight: 766.90 g/mol
• Exact Mass: 766.38
• IUPAC Name: 1-ethylpiperidine;4-(3-methoxyphenyl)-N-methyl-N-piperidin-1-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-(3-methoxyphenyl)imidazole-1-carboxylate
• SMILES: CCN1CCCCC1.COc1cccc(-c2cn(C(=O)N(C)N3CCCCC3)cn2)c1.COc1cccc(-c2cn(C(=O)Oc3ccc([N+](=O)[O-])cc3)cn2)c1
• InChI: InChI=1S/C17H22N4O2.C17H13N3O5.C7H15N/c1-19(21-9-4-3-5-10-21)17(22)20-12-16(18-13-20)14-7-6-8-15(11-14)23-2;1-24-15-4-2-3-12(9-15)16-10-19(11-18-16)17(21)25-14-7-5-13(6-8-14)20(22)23;1-2-8-6-4-3-5-7-8/h6-8,11-13H,3-5,9-10H2,1-2H3;2-11H,1H3;2-7H2,1H3
• InChIKey: YJTSDDNQWWLANM-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 150.33 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.90
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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 1-ethylpiperidine;4-(3-methoxyphenyl)-N-methyl-N-piperidin-1-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-(3-methoxyphenyl)imidazole-1-carboxylate?

The IUPAC name of 1-ethylpiperidine;4-(3-methoxyphenyl)-N-methyl-N-piperidin-1-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-(3-methoxyphenyl)imidazole-1-carboxylate (CID 158687303) is 1-ethylpiperidine;4-(3-methoxyphenyl)-N-methyl-N-piperidin-1-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-(3-methoxyphenyl)imidazole-1-carboxylate.

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

The canonical SMILES for 1-ethylpiperidine;4-(3-methoxyphenyl)-N-methyl-N-piperidin-1-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-(3-methoxyphenyl)imidazole-1-carboxylate is CCN1CCCCC1.COc1cccc(-c2cn(C(=O)N(C)N3CCCCC3)cn2)c1.COc1cccc(-c2cn(C(=O)Oc3ccc([N+](=O)[O-])cc3)cn2)c1.

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

The InChIKey is YJTSDDNQWWLANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2.C17H13N3O5.C7H15N/c1-19(21-9-4-3-5-10-21)17(22)20-12-16(18-13-20)14-7-6-8-15(11-14)23-2;1-24-15-4-2-3-12(9-15)16-10-19(11-18-16)17(21)25-14-7-5-13(6-8-14)20(22)23;1-2-8-6-4-3-5-7-8/h6-8,11-13H,3-5,9-10H2,1-2H3;2-11H,1H3;2-7H2,1H3.

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

1-ethylpiperidine;4-(3-methoxyphenyl)-N-methyl-N-piperidin-1-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-(3-methoxyphenyl)imidazole-1-carboxylate has a molecular weight of 766.90 g/mol, XLogP of 7.87, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethylpiperidine;4-(3-methoxyphenyl)-N-methyl-N-piperidin-1-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-(3-methoxyphenyl)imidazole-1-carboxylate is sourced from PubChem (CID 158687303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).