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

C24H35IN4O3 — CID 109492004

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

N-[4-[2-[[N-ethyl-N'-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide (PubChem CID 109492004) has the molecular formula C24H35IN4O3 and a molecular weight of 554.47 g/mol. Its IUPAC name is N-[4-[2-[[N-ethyl-N'-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-[4-[2-[[N-ethyl-N'-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
• PubChem CID: 109492004
• Molecular Formula: C24H35IN4O3
• Molecular Weight: 554.47 g/mol
• Exact Mass: 554.18
• IUPAC Name: N-[4-[2-[[N-ethyl-N'-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
• SMILES: CCN/C(=N\CC(O)c1cccc(OC(C)C)c1)NCCc1ccc(NC(C)=O)cc1.I
• InChI: InChI=1S/C24H34N4O3.HI/c1-5-25-24(26-14-13-19-9-11-21(12-10-19)28-18(4)29)27-16-23(30)20-7-6-8-22(15-20)31-17(2)3;/h6-12,15,17,23,30H,5,13-14,16H2,1-4H3,(H,28,29)(H2,25,26,27);1H
• InChIKey: LDDWNWPPVSRUFK-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 94.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.47
LogP ≤ 5	3.88
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-[4-[2-[[N-ethyl-N'-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?

The IUPAC name of N-[4-[2-[[N-ethyl-N'-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide (CID 109492004) is N-[4-[2-[[N-ethyl-N'-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide.

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

The canonical SMILES for N-[4-[2-[[N-ethyl-N'-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide is CCN/C(=N\CC(O)c1cccc(OC(C)C)c1)NCCc1ccc(NC(C)=O)cc1.I.

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

The InChIKey is LDDWNWPPVSRUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3.HI/c1-5-25-24(26-14-13-19-9-11-21(12-10-19)28-18(4)29)27-16-23(30)20-7-6-8-22(15-20)31-17(2)3;/h6-12,15,17,23,30H,5,13-14,16H2,1-4H3,(H,28,29)(H2,25,26,27);1H.

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

N-[4-[2-[[N-ethyl-N'-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide has a molecular weight of 554.47 g/mol, XLogP of 3.88, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[N-ethyl-N'-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 109492004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).