N-[3-[[N-ethyl-N'-(3-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide

C20H29IN4O2S — CID 109408511

About N-[3-[[N-ethyl-N'-(3-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide

N-[3-[[N-ethyl-N'-(3-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide (PubChem CID 109408511) has the molecular formula C20H29IN4O2S and a molecular weight of 516.45 g/mol. Its IUPAC name is N-[3-[[N-ethyl-N'-(3-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[N-ethyl-N'-(3-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
• PubChem CID: 109408511
• Molecular Formula: C20H29IN4O2S
• Molecular Weight: 516.45 g/mol
• Exact Mass: 516.11
• IUPAC Name: N-[3-[[N-ethyl-N'-(3-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
• SMILES: CCN/C(=N\CC(CO)c1ccccc1)NCCCNC(=O)c1cccs1.I
• InChI: InChI=1S/C20H28N4O2S.HI/c1-2-21-20(24-14-17(15-25)16-8-4-3-5-9-16)23-12-7-11-22-19(26)18-10-6-13-27-18;/h3-6,8-10,13,17,25H,2,7,11-12,14-15H2,1H3,(H,22,26)(H2,21,23,24);1H
• InChIKey: RHISAHYACACEIM-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 85.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.45
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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 N-[3-[[N-ethyl-N'-(3-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?

The IUPAC name of N-[3-[[N-ethyl-N'-(3-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide (CID 109408511) is N-[3-[[N-ethyl-N'-(3-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide.

What is the SMILES notation for N-[3-[[N-ethyl-N'-(3-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?

The canonical SMILES for N-[3-[[N-ethyl-N'-(3-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide is CCN/C(=N\CC(CO)c1ccccc1)NCCCNC(=O)c1cccs1.I.

What is the InChIKey of N-[3-[[N-ethyl-N'-(3-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?

The InChIKey is RHISAHYACACEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S.HI/c1-2-21-20(24-14-17(15-25)16-8-4-3-5-9-16)23-12-7-11-22-19(26)18-10-6-13-27-18;/h3-6,8-10,13,17,25H,2,7,11-12,14-15H2,1H3,(H,22,26)(H2,21,23,24);1H.

What are the key properties of N-[3-[[N-ethyl-N'-(3-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?

N-[3-[[N-ethyl-N'-(3-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide has a molecular weight of 516.45 g/mol, XLogP of 2.82, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[N-ethyl-N'-(3-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide is sourced from PubChem (CID 109408511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).