N-[4-(5-benzyl-2,4-dioxo-1,3-oxazolidin-3-yl)piperidin-1-yl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide;dihydrochloride

C37H45Cl2N7O5 — CID 22569911

About N-[4-(5-benzyl-2,4-dioxo-1,3-oxazolidin-3-yl)piperidin-1-yl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide;dihydrochloride

N-[4-(5-benzyl-2,4-dioxo-1,3-oxazolidin-3-yl)piperidin-1-yl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide;dihydrochloride (PubChem CID 22569911) has the molecular formula C37H45Cl2N7O5 and a molecular weight of 738.72 g/mol. Its IUPAC name is N-[4-(5-benzyl-2,4-dioxo-1,3-oxazolidin-3-yl)piperidin-1-yl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[4-(5-benzyl-2,4-dioxo-1,3-oxazolidin-3-yl)piperidin-1-yl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide;dihydrochloride
• PubChem CID: 22569911
• Molecular Formula: C37H45Cl2N7O5
• Molecular Weight: 738.72 g/mol
• Exact Mass: 737.29
• IUPAC Name: N-[4-(5-benzyl-2,4-dioxo-1,3-oxazolidin-3-yl)piperidin-1-yl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide;dihydrochloride
• SMILES: Cl.Cl.[H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)NN4CCC(N5C(=O)OC(Cc6ccccc6)C5=O)CC4)ccc3n2CCCOCC)cc1
• InChI: InChI=1S/C37H43N7O5.2ClH/c1-2-48-22-6-19-43-31-15-14-28(24-30(31)40-33(43)16-11-25-9-12-27(13-10-25)34(38)39)35(45)41-42-20-17-29(18-21-42)44-36(46)32(49-37(44)47)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)(H,41,45);2*1H
• InChIKey: UNXUUFOMTFGELO-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 155.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.72
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 N-[4-(5-benzyl-2,4-dioxo-1,3-oxazolidin-3-yl)piperidin-1-yl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide;dihydrochloride?

The IUPAC name of N-[4-(5-benzyl-2,4-dioxo-1,3-oxazolidin-3-yl)piperidin-1-yl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide;dihydrochloride (CID 22569911) is N-[4-(5-benzyl-2,4-dioxo-1,3-oxazolidin-3-yl)piperidin-1-yl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide;dihydrochloride.

What is the SMILES notation for N-[4-(5-benzyl-2,4-dioxo-1,3-oxazolidin-3-yl)piperidin-1-yl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide;dihydrochloride?

The canonical SMILES for N-[4-(5-benzyl-2,4-dioxo-1,3-oxazolidin-3-yl)piperidin-1-yl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)NN4CCC(N5C(=O)OC(Cc6ccccc6)C5=O)CC4)ccc3n2CCCOCC)cc1.

What is the InChIKey of N-[4-(5-benzyl-2,4-dioxo-1,3-oxazolidin-3-yl)piperidin-1-yl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide;dihydrochloride?

The InChIKey is UNXUUFOMTFGELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N7O5.2ClH/c1-2-48-22-6-19-43-31-15-14-28(24-30(31)40-33(43)16-11-25-9-12-27(13-10-25)34(38)39)35(45)41-42-20-17-29(18-21-42)44-36(46)32(49-37(44)47)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)(H,41,45);2*1H.

What are the key properties of N-[4-(5-benzyl-2,4-dioxo-1,3-oxazolidin-3-yl)piperidin-1-yl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide;dihydrochloride?

N-[4-(5-benzyl-2,4-dioxo-1,3-oxazolidin-3-yl)piperidin-1-yl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide;dihydrochloride has a molecular weight of 738.72 g/mol, XLogP of 5.08, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(5-benzyl-2,4-dioxo-1,3-oxazolidin-3-yl)piperidin-1-yl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide;dihydrochloride is sourced from PubChem (CID 22569911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).