2-[4-[[2-ethoxy-7-[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]methyl]benzimidazol-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide

C29H28N4O7 — CID 172957931

About 2-[4-[[2-ethoxy-7-[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]methyl]benzimidazol-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide

2-[4-[[2-ethoxy-7-[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]methyl]benzimidazol-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 172957931) has the molecular formula C29H28N4O7 and a molecular weight of 544.56 g/mol. Its IUPAC name is 2-[4-[[2-ethoxy-7-[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]methyl]benzimidazol-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

• Compound Name: 2-[4-[[2-ethoxy-7-[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]methyl]benzimidazol-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide
• PubChem CID: 172957931
• Molecular Formula: C29H28N4O7
• Molecular Weight: 544.56 g/mol
• Exact Mass: 544.20
• IUPAC Name: 2-[4-[[2-ethoxy-7-[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]methyl]benzimidazol-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide
• SMILES: CCOc1nc2cccc(C(O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2/C(N)=N/O)cc1
• InChI: InChI=1S/C29H28N4O7/c1-3-37-28-31-23-10-6-9-22(27(34)38-16-24-17(2)39-29(35)40-24)25(23)33(28)15-18-11-13-19(14-12-18)20-7-4-5-8-21(20)26(30)32-36/h4-14,27,34,36H,3,15-16H2,1-2H3,(H2,30,32)
• InChIKey: FLSJMEBDTIICNX-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 158.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.56
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-ethoxy-7-[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]methyl]benzimidazol-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide?

The IUPAC name of 2-[4-[[2-ethoxy-7-[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]methyl]benzimidazol-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide (CID 172957931) is 2-[4-[[2-ethoxy-7-[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]methyl]benzimidazol-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide.

What is the SMILES notation for 2-[4-[[2-ethoxy-7-[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]methyl]benzimidazol-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide?

The canonical SMILES for 2-[4-[[2-ethoxy-7-[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]methyl]benzimidazol-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide is CCOc1nc2cccc(C(O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2/C(N)=N/O)cc1.

What is the InChIKey of 2-[4-[[2-ethoxy-7-[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]methyl]benzimidazol-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide?

The InChIKey is FLSJMEBDTIICNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O7/c1-3-37-28-31-23-10-6-9-22(27(34)38-16-24-17(2)39-29(35)40-24)25(23)33(28)15-18-11-13-19(14-12-18)20-7-4-5-8-21(20)26(30)32-36/h4-14,27,34,36H,3,15-16H2,1-2H3,(H2,30,32).

What are the key properties of 2-[4-[[2-ethoxy-7-[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]methyl]benzimidazol-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide?

2-[4-[[2-ethoxy-7-[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]methyl]benzimidazol-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 544.56 g/mol, XLogP of 4.31, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-ethoxy-7-[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]methyl]benzimidazol-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 172957931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).