methyl 4-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide

C20H28IN3O4 — CID 111672333

About methyl 4-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide

methyl 4-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide (PubChem CID 111672333) has the molecular formula C20H28IN3O4 and a molecular weight of 501.37 g/mol. Its IUPAC name is methyl 4-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide.

Molecular Properties

• Compound Name: methyl 4-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide
• PubChem CID: 111672333
• Molecular Formula: C20H28IN3O4
• Molecular Weight: 501.37 g/mol
• Exact Mass: 501.11
• IUPAC Name: methyl 4-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1ccco1)NCCc1ccc(C(=O)OC)cc1.I
• InChI: InChI=1S/C20H27N3O4.HI/c1-4-21-19(23-14-20(2,25)17-6-5-13-27-17)22-12-11-15-7-9-16(10-8-15)18(24)26-3;/h5-10,13,25H,4,11-12,14H2,1-3H3,(H2,21,22,23);1H
• InChIKey: BSNSADREFTVPLK-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 96.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.37
LogP ≤ 5	2.69
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide?

The IUPAC name of methyl 4-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide (CID 111672333) is methyl 4-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide.

What is the SMILES notation for methyl 4-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide?

The canonical SMILES for methyl 4-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide is CCN/C(=N\CC(C)(O)c1ccco1)NCCc1ccc(C(=O)OC)cc1.I.

What is the InChIKey of methyl 4-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide?

The InChIKey is BSNSADREFTVPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4.HI/c1-4-21-19(23-14-20(2,25)17-6-5-13-27-17)22-12-11-15-7-9-16(10-8-15)18(24)26-3;/h5-10,13,25H,4,11-12,14H2,1-3H3,(H2,21,22,23);1H.

What are the key properties of methyl 4-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide?

methyl 4-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide has a molecular weight of 501.37 g/mol, XLogP of 2.69, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide is sourced from PubChem (CID 111672333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).