N-[3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

C24H27FIN5O2 — CID 111148340

About N-[3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

N-[3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (PubChem CID 111148340) has the molecular formula C24H27FIN5O2 and a molecular weight of 563.42 g/mol. Its IUPAC name is N-[3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
• PubChem CID: 111148340
• Molecular Formula: C24H27FIN5O2
• Molecular Weight: 563.42 g/mol
• Exact Mass: 563.12
• IUPAC Name: N-[3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
• SMILES: C/N=C(\NCc1cccc(NC(=O)c2ccco2)c1)N1CCN(c2ccccc2F)CC1.I
• InChI: InChI=1S/C24H26FN5O2.HI/c1-26-24(30-13-11-29(12-14-30)21-9-3-2-8-20(21)25)27-17-18-6-4-7-19(16-18)28-23(31)22-10-5-15-32-22;/h2-10,15-16H,11-14,17H2,1H3,(H,26,27)(H,28,31);1H
• InChIKey: DRBBTDZHSPEVOL-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 73.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.42
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
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-[3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?

The IUPAC name of N-[3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (CID 111148340) is N-[3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.

What is the SMILES notation for N-[3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?

The canonical SMILES for N-[3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is C/N=C(\NCc1cccc(NC(=O)c2ccco2)c1)N1CCN(c2ccccc2F)CC1.I.

What is the InChIKey of N-[3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?

The InChIKey is DRBBTDZHSPEVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O2.HI/c1-26-24(30-13-11-29(12-14-30)21-9-3-2-8-20(21)25)27-17-18-6-4-7-19(16-18)28-23(31)22-10-5-15-32-22;/h2-10,15-16H,11-14,17H2,1H3,(H,26,27)(H,28,31);1H.

What are the key properties of N-[3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?

N-[3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide has a molecular weight of 563.42 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111148340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).