N-[2-[[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide

C20H31FIN5O2 — CID 111927881

About N-[2-[[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide

N-[2-[[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide (PubChem CID 111927881) has the molecular formula C20H31FIN5O2 and a molecular weight of 519.40 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
• PubChem CID: 111927881
• Molecular Formula: C20H31FIN5O2
• Molecular Weight: 519.40 g/mol
• Exact Mass: 519.15
• IUPAC Name: N-[2-[[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCOCC2)c(F)c1)NCCNC(=O)C1CC1.I
• InChI: InChI=1S/C20H30FN5O2.HI/c1-2-22-20(24-8-7-23-19(27)16-4-5-16)25-14-15-3-6-18(17(21)13-15)26-9-11-28-12-10-26;/h3,6,13,16H,2,4-5,7-12,14H2,1H3,(H,23,27)(H2,22,24,25);1H
• InChIKey: VHQRNJRFKKMYNL-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 77.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.40
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	3
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-[2-[[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?

The IUPAC name of N-[2-[[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide (CID 111927881) is N-[2-[[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide.

What is the SMILES notation for N-[2-[[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?

The canonical SMILES for N-[2-[[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide is CCN/C(=N\Cc1ccc(N2CCOCC2)c(F)c1)NCCNC(=O)C1CC1.I.

What is the InChIKey of N-[2-[[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?

The InChIKey is VHQRNJRFKKMYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN5O2.HI/c1-2-22-20(24-8-7-23-19(27)16-4-5-16)25-14-15-3-6-18(17(21)13-15)26-9-11-28-12-10-26;/h3,6,13,16H,2,4-5,7-12,14H2,1H3,(H,23,27)(H2,22,24,25);1H.

What are the key properties of N-[2-[[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?

N-[2-[[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide has a molecular weight of 519.40 g/mol, XLogP of 1.86, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide is sourced from PubChem (CID 111927881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).