tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide

C19H33IN4O4 — CID 111999088

About tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111999088) has the molecular formula C19H33IN4O4 and a molecular weight of 508.40 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
• PubChem CID: 111999088
• Molecular Formula: C19H33IN4O4
• Molecular Weight: 508.40 g/mol
• Exact Mass: 508.15
• IUPAC Name: tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
• SMILES: CCN/C(=N\CC(O)c1cccc(OC)c1)NCCNC(=O)OC(C)(C)C.I
• InChI: InChI=1S/C19H32N4O4.HI/c1-6-20-17(21-10-11-22-18(25)27-19(2,3)4)23-13-16(24)14-8-7-9-15(12-14)26-5;/h7-9,12,16,24H,6,10-11,13H2,1-5H3,(H,22,25)(H2,20,21,23);1H
• InChIKey: JXCJMXGKZDFXMN-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 104.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.40
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	4
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-[2-[[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111999088) is tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

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

The canonical SMILES for tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is CCN/C(=N\CC(O)c1cccc(OC)c1)NCCNC(=O)OC(C)(C)C.I.

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

The InChIKey is JXCJMXGKZDFXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O4.HI/c1-6-20-17(21-10-11-22-18(25)27-19(2,3)4)23-13-16(24)14-8-7-9-15(12-14)26-5;/h7-9,12,16,24H,6,10-11,13H2,1-5H3,(H,22,25)(H2,20,21,23);1H.

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

tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 508.40 g/mol, XLogP of 2.43, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111999088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).