tert-butyl N-[1-[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide

C20H33IN4O4 — CID 111994476

About tert-butyl N-[1-[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide

tert-butyl N-[1-[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide (PubChem CID 111994476) has the molecular formula C20H33IN4O4 and a molecular weight of 520.41 g/mol. Its IUPAC name is tert-butyl N-[1-[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[1-[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
• PubChem CID: 111994476
• Molecular Formula: C20H33IN4O4
• Molecular Weight: 520.41 g/mol
• Exact Mass: 520.15
• IUPAC Name: tert-butyl N-[1-[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(OC)c1O)N1CCC(NC(=O)OC(C)(C)C)C1.I
• InChI: InChI=1S/C20H32N4O4.HI/c1-6-21-18(22-12-14-8-7-9-16(27-5)17(14)25)24-11-10-15(13-24)23-19(26)28-20(2,3)4;/h7-9,15,25H,6,10-13H2,1-5H3,(H,21,22)(H,23,26);1H
• InChIKey: FZXZYEIWBFHOSD-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 95.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.41
LogP ≤ 5	3.08
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 N-[1-[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[1-[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide (CID 111994476) is tert-butyl N-[1-[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-[1-[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?

The canonical SMILES for tert-butyl N-[1-[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1O)N1CCC(NC(=O)OC(C)(C)C)C1.I.

What is the InChIKey of tert-butyl N-[1-[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?

The InChIKey is FZXZYEIWBFHOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O4.HI/c1-6-21-18(22-12-14-8-7-9-16(27-5)17(14)25)24-11-10-15(13-24)23-19(26)28-20(2,3)4;/h7-9,15,25H,6,10-13H2,1-5H3,(H,21,22)(H,23,26);1H.

What are the key properties of tert-butyl N-[1-[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?

tert-butyl N-[1-[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide has a molecular weight of 520.41 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide is sourced from PubChem (CID 111994476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).