N-benzyl-3-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide

C24H35IN4O3 — CID 109493408

About N-benzyl-3-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide

N-benzyl-3-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 109493408) has the molecular formula C24H35IN4O3 and a molecular weight of 554.47 g/mol. Its IUPAC name is N-benzyl-3-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

• Compound Name: N-benzyl-3-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
• PubChem CID: 109493408
• Molecular Formula: C24H35IN4O3
• Molecular Weight: 554.47 g/mol
• Exact Mass: 554.18
• IUPAC Name: N-benzyl-3-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
• SMILES: CCN/C(=N\CC(O)c1ccc(OC(C)C)cc1)NCCC(=O)NCc1ccccc1.I
• InChI: InChI=1S/C24H34N4O3.HI/c1-4-25-24(26-15-14-23(30)27-16-19-8-6-5-7-9-19)28-17-22(29)20-10-12-21(13-11-20)31-18(2)3;/h5-13,18,22,29H,4,14-17H2,1-3H3,(H,27,30)(H2,25,26,28);1H
• InChIKey: KBTZZZGADVSDNB-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 94.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.47
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-benzyl-3-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide?

The IUPAC name of N-benzyl-3-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 109493408) is N-benzyl-3-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide.

What is the SMILES notation for N-benzyl-3-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide?

The canonical SMILES for N-benzyl-3-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide is CCN/C(=N\CC(O)c1ccc(OC(C)C)cc1)NCCC(=O)NCc1ccccc1.I.

What is the InChIKey of N-benzyl-3-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide?

The InChIKey is KBTZZZGADVSDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3.HI/c1-4-25-24(26-15-14-23(30)27-16-19-8-6-5-7-9-19)28-17-22(29)20-10-12-21(13-11-20)31-18(2)3;/h5-13,18,22,29H,4,14-17H2,1-3H3,(H,27,30)(H2,25,26,28);1H.

What are the key properties of N-benzyl-3-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide?

N-benzyl-3-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 554.47 g/mol, XLogP of 3.39, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 109493408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).