[[(E)-3-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-2-methylprop-1-enyl]-[2-(2-hydroxyethoxy)ethyl]amino]-methylazanium

C28H34ClF2N6O5+ — CID 166463481

About [[(E)-3-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-2-methylprop-1-enyl]-[2-(2-hydroxyethoxy)ethyl]amino]-methylazanium

[[(E)-3-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-2-methylprop-1-enyl]-[2-(2-hydroxyethoxy)ethyl]amino]-methylazanium (PubChem CID 166463481) has the molecular formula C28H34ClF2N6O5+ and a molecular weight of 608.07 g/mol. Its IUPAC name is [[(E)-3-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-2-methylprop-1-enyl]-[2-(2-hydroxyethoxy)ethyl]amino]-methylazanium.

Molecular Properties

• Compound Name: [[(E)-3-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-2-methylprop-1-enyl]-[2-(2-hydroxyethoxy)ethyl]amino]-methylazanium
• PubChem CID: 166463481
• Molecular Formula: C28H34ClF2N6O5+
• Molecular Weight: 608.07 g/mol
• Exact Mass: 607.22
• IUPAC Name: [[(E)-3-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-2-methylprop-1-enyl]-[2-(2-hydroxyethoxy)ethyl]amino]-methylazanium
• SMILES: C[NH2+]N(/C=C(\C)CNC(=O)c1ccc(NC(=O)c2ncc(-c3ccc(OC)c(F)c3F)n2C)cc1Cl)CCOCCO
• InChI: InChI=1S/C28H33ClF2N6O5/c1-17(16-37(32-2)9-11-42-12-10-38)14-34-27(39)19-6-5-18(13-21(19)29)35-28(40)26-33-15-22(36(26)3)20-7-8-23(41-4)25(31)24(20)30/h5-8,13,15-16,32,38H,9-12,14H2,1-4H3,(H,34,39)(H,35,40)/p+1/b17-16+
• InChIKey: KVFGTIXXGSXCLI-WUKNDPDISA-O
• XLogP: 2.33
• TPSA: 134.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.07
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(E)-3-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-2-methylprop-1-enyl]-[2-(2-hydroxyethoxy)ethyl]amino]-methylazanium?

The IUPAC name of [[(E)-3-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-2-methylprop-1-enyl]-[2-(2-hydroxyethoxy)ethyl]amino]-methylazanium (CID 166463481) is [[(E)-3-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-2-methylprop-1-enyl]-[2-(2-hydroxyethoxy)ethyl]amino]-methylazanium.

What is the SMILES notation for [[(E)-3-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-2-methylprop-1-enyl]-[2-(2-hydroxyethoxy)ethyl]amino]-methylazanium?

The canonical SMILES for [[(E)-3-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-2-methylprop-1-enyl]-[2-(2-hydroxyethoxy)ethyl]amino]-methylazanium is C[NH2+]N(/C=C(\C)CNC(=O)c1ccc(NC(=O)c2ncc(-c3ccc(OC)c(F)c3F)n2C)cc1Cl)CCOCCO.

What is the InChIKey of [[(E)-3-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-2-methylprop-1-enyl]-[2-(2-hydroxyethoxy)ethyl]amino]-methylazanium?

The InChIKey is KVFGTIXXGSXCLI-WUKNDPDISA-O. The full InChI is InChI=1S/C28H33ClF2N6O5/c1-17(16-37(32-2)9-11-42-12-10-38)14-34-27(39)19-6-5-18(13-21(19)29)35-28(40)26-33-15-22(36(26)3)20-7-8-23(41-4)25(31)24(20)30/h5-8,13,15-16,32,38H,9-12,14H2,1-4H3,(H,34,39)(H,35,40)/p+1/b17-16+.

What are the key properties of [[(E)-3-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-2-methylprop-1-enyl]-[2-(2-hydroxyethoxy)ethyl]amino]-methylazanium?

[[(E)-3-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-2-methylprop-1-enyl]-[2-(2-hydroxyethoxy)ethyl]amino]-methylazanium has a molecular weight of 608.07 g/mol, XLogP of 2.33, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[(E)-3-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-2-methylprop-1-enyl]-[2-(2-hydroxyethoxy)ethyl]amino]-methylazanium is sourced from PubChem (CID 166463481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).