ethyl 2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[N-[1-(2-methylpropyl)cyclohexyl]oxycarbonylcarbamimidoyl]anilino]acetate

C32H44FN3O7 — CID 173241334

About ethyl 2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[N-[1-(2-methylpropyl)cyclohexyl]oxycarbonylcarbamimidoyl]anilino]acetate

ethyl 2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[N-[1-(2-methylpropyl)cyclohexyl]oxycarbonylcarbamimidoyl]anilino]acetate (PubChem CID 173241334) has the molecular formula C32H44FN3O7 and a molecular weight of 601.72 g/mol. Its IUPAC name is ethyl 2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[N-[1-(2-methylpropyl)cyclohexyl]oxycarbonylcarbamimidoyl]anilino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[N-[1-(2-methylpropyl)cyclohexyl]oxycarbonylcarbamimidoyl]anilino]acetate
• PubChem CID: 173241334
• Molecular Formula: C32H44FN3O7
• Molecular Weight: 601.72 g/mol
• Exact Mass: 601.32
• IUPAC Name: ethyl 2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[N-[1-(2-methylpropyl)cyclohexyl]oxycarbonylcarbamimidoyl]anilino]acetate
• SMILES: [H]/N=C(\NC(=O)OC1(CC(C)C)CCCCC1)c1ccc(NC(C(=O)OCC)c2cc(OCC)c(OCCO)cc2F)cc1
• InChI: InChI=1S/C32H44FN3O7/c1-5-40-26-18-24(25(33)19-27(26)42-17-16-37)28(30(38)41-6-2)35-23-12-10-22(11-13-23)29(34)36-31(39)43-32(20-21(3)4)14-8-7-9-15-32/h10-13,18-19,21,28,35,37H,5-9,14-17,20H2,1-4H3,(H2,34,36,39)
• InChIKey: IESJEIBJMYHYBB-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 139.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.72
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 ethyl 2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[N-[1-(2-methylpropyl)cyclohexyl]oxycarbonylcarbamimidoyl]anilino]acetate?

The IUPAC name of ethyl 2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[N-[1-(2-methylpropyl)cyclohexyl]oxycarbonylcarbamimidoyl]anilino]acetate (CID 173241334) is ethyl 2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[N-[1-(2-methylpropyl)cyclohexyl]oxycarbonylcarbamimidoyl]anilino]acetate.

What is the SMILES notation for ethyl 2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[N-[1-(2-methylpropyl)cyclohexyl]oxycarbonylcarbamimidoyl]anilino]acetate?

The canonical SMILES for ethyl 2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[N-[1-(2-methylpropyl)cyclohexyl]oxycarbonylcarbamimidoyl]anilino]acetate is [H]/N=C(\NC(=O)OC1(CC(C)C)CCCCC1)c1ccc(NC(C(=O)OCC)c2cc(OCC)c(OCCO)cc2F)cc1.

What is the InChIKey of ethyl 2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[N-[1-(2-methylpropyl)cyclohexyl]oxycarbonylcarbamimidoyl]anilino]acetate?

The InChIKey is IESJEIBJMYHYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44FN3O7/c1-5-40-26-18-24(25(33)19-27(26)42-17-16-37)28(30(38)41-6-2)35-23-12-10-22(11-13-23)29(34)36-31(39)43-32(20-21(3)4)14-8-7-9-15-32/h10-13,18-19,21,28,35,37H,5-9,14-17,20H2,1-4H3,(H2,34,36,39).

What are the key properties of ethyl 2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[N-[1-(2-methylpropyl)cyclohexyl]oxycarbonylcarbamimidoyl]anilino]acetate?

ethyl 2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[N-[1-(2-methylpropyl)cyclohexyl]oxycarbonylcarbamimidoyl]anilino]acetate has a molecular weight of 601.72 g/mol, XLogP of 6.11, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[N-[1-(2-methylpropyl)cyclohexyl]oxycarbonylcarbamimidoyl]anilino]acetate is sourced from PubChem (CID 173241334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).