4-[(5-butyl-1H-imidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide

C26H34FN5O2 — CID 68813436

About 4-[(5-butyl-1H-imidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide

4-[(5-butyl-1H-imidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide (PubChem CID 68813436) has the molecular formula C26H34FN5O2 and a molecular weight of 467.59 g/mol. Its IUPAC name is 4-[(5-butyl-1H-imidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[(5-butyl-1H-imidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide
• PubChem CID: 68813436
• Molecular Formula: C26H34FN5O2
• Molecular Weight: 467.59 g/mol
• Exact Mass: 467.27
• IUPAC Name: 4-[(5-butyl-1H-imidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(N(Cc2cc(OCC)cc(OC(C)C)c2F)c2ncc(CCCC)[nH]2)cc1
• InChI: InChI=1S/C26H34FN5O2/c1-5-7-8-20-15-30-26(31-20)32(21-11-9-18(10-12-21)25(28)29)16-19-13-22(33-6-2)14-23(24(19)27)34-17(3)4/h9-15,17H,5-8,16H2,1-4H3,(H3,28,29)(H,30,31)
• InChIKey: YUDSRWAUOYEGRR-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 100.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.59
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(5-butyl-1H-imidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide?

The IUPAC name of 4-[(5-butyl-1H-imidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide (CID 68813436) is 4-[(5-butyl-1H-imidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide.

What is the SMILES notation for 4-[(5-butyl-1H-imidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide?

The canonical SMILES for 4-[(5-butyl-1H-imidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(Cc2cc(OCC)cc(OC(C)C)c2F)c2ncc(CCCC)[nH]2)cc1.

What is the InChIKey of 4-[(5-butyl-1H-imidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide?

The InChIKey is YUDSRWAUOYEGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN5O2/c1-5-7-8-20-15-30-26(31-20)32(21-11-9-18(10-12-21)25(28)29)16-19-13-22(33-6-2)14-23(24(19)27)34-17(3)4/h9-15,17H,5-8,16H2,1-4H3,(H3,28,29)(H,30,31).

What are the key properties of 4-[(5-butyl-1H-imidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide?

4-[(5-butyl-1H-imidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide has a molecular weight of 467.59 g/mol, XLogP of 5.70, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-butyl-1H-imidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide is sourced from PubChem (CID 68813436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).