tert-butyl N-[1-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide

C23H39IN4O4 — CID 111730798

About tert-butyl N-[1-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide

tert-butyl N-[1-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide (PubChem CID 111730798) has the molecular formula C23H39IN4O4 and a molecular weight of 562.49 g/mol. Its IUPAC name is tert-butyl N-[1-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[1-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
• PubChem CID: 111730798
• Molecular Formula: C23H39IN4O4
• Molecular Weight: 562.49 g/mol
• Exact Mass: 562.20
• IUPAC Name: tert-butyl N-[1-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
• SMILES: CCN/C(=N\CCCc1ccc(OC)c(OC)c1)N1CCC(NC(=O)OC(C)(C)C)C1.I
• InChI: InChI=1S/C23H38N4O4.HI/c1-7-24-21(27-14-12-18(16-27)26-22(28)31-23(2,3)4)25-13-8-9-17-10-11-19(29-5)20(15-17)30-6;/h10-11,15,18H,7-9,12-14,16H2,1-6H3,(H,24,25)(H,26,28);1H
• InChIKey: ZBKOATBPKZIWJM-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 84.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.49
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[1-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide (CID 111730798) is tert-butyl N-[1-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-[1-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?

The canonical SMILES for tert-butyl N-[1-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide is CCN/C(=N\CCCc1ccc(OC)c(OC)c1)N1CCC(NC(=O)OC(C)(C)C)C1.I.

What is the InChIKey of tert-butyl N-[1-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?

The InChIKey is ZBKOATBPKZIWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O4.HI/c1-7-24-21(27-14-12-18(16-27)26-22(28)31-23(2,3)4)25-13-8-9-17-10-11-19(29-5)20(15-17)30-6;/h10-11,15,18H,7-9,12-14,16H2,1-6H3,(H,24,25)(H,26,28);1H.

What are the key properties of tert-butyl N-[1-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?

tert-butyl N-[1-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide has a molecular weight of 562.49 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide is sourced from PubChem (CID 111730798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).