4-[2-[5-[4-(5-benzyl-2,4-dioxo-1,3-oxazolidin-3-yl)piperidine-1-carbonyl]-1-(3-ethoxypropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide

C37H42N6O5 — CID 10146220

About 4-[2-[5-[4-(5-benzyl-2,4-dioxo-1,3-oxazolidin-3-yl)piperidine-1-carbonyl]-1-(3-ethoxypropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide

4-[2-[5-[4-(5-benzyl-2,4-dioxo-1,3-oxazolidin-3-yl)piperidine-1-carbonyl]-1-(3-ethoxypropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide (PubChem CID 10146220) has the molecular formula C37H42N6O5 and a molecular weight of 650.78 g/mol. Its IUPAC name is 4-[2-[5-[4-(5-benzyl-2,4-dioxo-1,3-oxazolidin-3-yl)piperidine-1-carbonyl]-1-(3-ethoxypropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[2-[5-[4-(5-benzyl-2,4-dioxo-1,3-oxazolidin-3-yl)piperidine-1-carbonyl]-1-(3-ethoxypropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide
• PubChem CID: 10146220
• Molecular Formula: C37H42N6O5
• Molecular Weight: 650.78 g/mol
• Exact Mass: 650.32
• IUPAC Name: 4-[2-[5-[4-(5-benzyl-2,4-dioxo-1,3-oxazolidin-3-yl)piperidine-1-carbonyl]-1-(3-ethoxypropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N4CCC(N5C(=O)OC(Cc6ccccc6)C5=O)CC4)ccc3n2CCCOCC)cc1
• InChI: InChI=1S/C37H42N6O5/c1-2-47-22-6-19-42-31-15-14-28(24-30(31)40-33(42)16-11-25-9-12-27(13-10-25)34(38)39)35(44)41-20-17-29(18-21-41)43-36(45)32(48-37(43)46)23-26-7-4-3-5-8-26/h3-5,7-10,12-15,24,29,32H,2,6,11,16-23H2,1H3,(H3,38,39)
• InChIKey: QZHBCFUWJJKHJY-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 143.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.78
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[4-(5-benzyl-2,4-dioxo-1,3-oxazolidin-3-yl)piperidine-1-carbonyl]-1-(3-ethoxypropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide?

The IUPAC name of 4-[2-[5-[4-(5-benzyl-2,4-dioxo-1,3-oxazolidin-3-yl)piperidine-1-carbonyl]-1-(3-ethoxypropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide (CID 10146220) is 4-[2-[5-[4-(5-benzyl-2,4-dioxo-1,3-oxazolidin-3-yl)piperidine-1-carbonyl]-1-(3-ethoxypropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide.

What is the SMILES notation for 4-[2-[5-[4-(5-benzyl-2,4-dioxo-1,3-oxazolidin-3-yl)piperidine-1-carbonyl]-1-(3-ethoxypropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide?

The canonical SMILES for 4-[2-[5-[4-(5-benzyl-2,4-dioxo-1,3-oxazolidin-3-yl)piperidine-1-carbonyl]-1-(3-ethoxypropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N4CCC(N5C(=O)OC(Cc6ccccc6)C5=O)CC4)ccc3n2CCCOCC)cc1.

What is the InChIKey of 4-[2-[5-[4-(5-benzyl-2,4-dioxo-1,3-oxazolidin-3-yl)piperidine-1-carbonyl]-1-(3-ethoxypropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide?

The InChIKey is QZHBCFUWJJKHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N6O5/c1-2-47-22-6-19-42-31-15-14-28(24-30(31)40-33(42)16-11-25-9-12-27(13-10-25)34(38)39)35(44)41-20-17-29(18-21-41)43-36(45)32(48-37(43)46)23-26-7-4-3-5-8-26/h3-5,7-10,12-15,24,29,32H,2,6,11,16-23H2,1H3,(H3,38,39).

What are the key properties of 4-[2-[5-[4-(5-benzyl-2,4-dioxo-1,3-oxazolidin-3-yl)piperidine-1-carbonyl]-1-(3-ethoxypropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide?

4-[2-[5-[4-(5-benzyl-2,4-dioxo-1,3-oxazolidin-3-yl)piperidine-1-carbonyl]-1-(3-ethoxypropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide has a molecular weight of 650.78 g/mol, XLogP of 4.73, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-[4-(5-benzyl-2,4-dioxo-1,3-oxazolidin-3-yl)piperidine-1-carbonyl]-1-(3-ethoxypropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide is sourced from PubChem (CID 10146220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).