N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide

C22H28FIN4O2 — CID 111638323

About N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide

N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide (PubChem CID 111638323) has the molecular formula C22H28FIN4O2 and a molecular weight of 526.39 g/mol. Its IUPAC name is N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
• PubChem CID: 111638323
• Molecular Formula: C22H28FIN4O2
• Molecular Weight: 526.39 g/mol
• Exact Mass: 526.12
• IUPAC Name: N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
• SMILES: C/N=C(\NCCNC(=O)c1ccc(OC)cc1)NCC1(c2cccc(F)c2)CC1.I
• InChI: InChI=1S/C22H27FN4O2.HI/c1-24-21(27-15-22(10-11-22)17-4-3-5-18(23)14-17)26-13-12-25-20(28)16-6-8-19(29-2)9-7-16;/h3-9,14H,10-13,15H2,1-2H3,(H,25,28)(H2,24,26,27);1H
• InChIKey: UUEPTIHUVNLWCZ-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 74.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.39
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide?

The IUPAC name of N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide (CID 111638323) is N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide.

What is the SMILES notation for N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide?

The canonical SMILES for N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide is C/N=C(\NCCNC(=O)c1ccc(OC)cc1)NCC1(c2cccc(F)c2)CC1.I.

What is the InChIKey of N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide?

The InChIKey is UUEPTIHUVNLWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2.HI/c1-24-21(27-15-22(10-11-22)17-4-3-5-18(23)14-17)26-13-12-25-20(28)16-6-8-19(29-2)9-7-16;/h3-9,14H,10-13,15H2,1-2H3,(H,25,28)(H2,24,26,27);1H.

What are the key properties of N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide?

N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide has a molecular weight of 526.39 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide is sourced from PubChem (CID 111638323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).