[2-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]carbamic acid

C22H25ClFN3O6 — CID 175587803

About [2-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]carbamic acid

[2-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]carbamic acid (PubChem CID 175587803) has the molecular formula C22H25ClFN3O6 and a molecular weight of 481.91 g/mol. Its IUPAC name is [2-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]carbamic acid.

Molecular Properties

• Compound Name: [2-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]carbamic acid
• PubChem CID: 175587803
• Molecular Formula: C22H25ClFN3O6
• Molecular Weight: 481.91 g/mol
• Exact Mass: 481.14
• IUPAC Name: [2-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]carbamic acid
• SMILES: CC(C)(C)OC(=O)N(CCNNC(=O)O)c1cccc2c1OC(C)(c1ccc(Cl)cc1F)O2
• InChI: InChI=1S/C22H25ClFN3O6/c1-21(2,3)33-20(30)27(11-10-25-26-19(28)29)16-6-5-7-17-18(16)32-22(4,31-17)14-9-8-13(23)12-15(14)24/h5-9,12,25-26H,10-11H2,1-4H3,(H,28,29)
• InChIKey: VLFQSRGGTRHIII-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 109.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.91
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]carbamic acid?

The IUPAC name of [2-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]carbamic acid (CID 175587803) is [2-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]carbamic acid.

What is the SMILES notation for [2-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]carbamic acid?

The canonical SMILES for [2-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]carbamic acid is CC(C)(C)OC(=O)N(CCNNC(=O)O)c1cccc2c1OC(C)(c1ccc(Cl)cc1F)O2.

What is the InChIKey of [2-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]carbamic acid?

The InChIKey is VLFQSRGGTRHIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O6/c1-21(2,3)33-20(30)27(11-10-25-26-19(28)29)16-6-5-7-17-18(16)32-22(4,31-17)14-9-8-13(23)12-15(14)24/h5-9,12,25-26H,10-11H2,1-4H3,(H,28,29).

What are the key properties of [2-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]carbamic acid?

[2-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]carbamic acid has a molecular weight of 481.91 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]carbamic acid is sourced from PubChem (CID 175587803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).