tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide

C23H37IN4O4 — CID 111993620

About tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide

tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide (PubChem CID 111993620) has the molecular formula C23H37IN4O4 and a molecular weight of 560.48 g/mol. Its IUPAC name is tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide
• PubChem CID: 111993620
• Molecular Formula: C23H37IN4O4
• Molecular Weight: 560.48 g/mol
• Exact Mass: 560.19
• IUPAC Name: tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(OC)c1O)NC1CC2CCC(C1)N2C(=O)OC(C)(C)C.I
• InChI: InChI=1S/C23H36N4O4.HI/c1-6-24-21(25-14-15-8-7-9-19(30-5)20(15)28)26-16-12-17-10-11-18(13-16)27(17)22(29)31-23(2,3)4;/h7-9,16-18,28H,6,10-14H2,1-5H3,(H2,24,25,26);1H
• InChIKey: VLTQUFPLZSBIKQ-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 95.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.48
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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 tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide?

The IUPAC name of tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide (CID 111993620) is tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide.

What is the SMILES notation for tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide?

The canonical SMILES for tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1O)NC1CC2CCC(C1)N2C(=O)OC(C)(C)C.I.

What is the InChIKey of tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide?

The InChIKey is VLTQUFPLZSBIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O4.HI/c1-6-24-21(25-14-15-8-7-9-19(30-5)20(15)28)26-16-12-17-10-11-18(13-16)27(17)22(29)31-23(2,3)4;/h7-9,16-18,28H,6,10-14H2,1-5H3,(H2,24,25,26);1H.

What are the key properties of tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide?

tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide has a molecular weight of 560.48 g/mol, XLogP of 4.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide is sourced from PubChem (CID 111993620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).