N-[2-(dimethylamino)ethyl]-3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide

C24H34FIN6O — CID 111148424

About N-[2-(dimethylamino)ethyl]-3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide

N-[2-(dimethylamino)ethyl]-3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111148424) has the molecular formula C24H34FIN6O and a molecular weight of 568.48 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
• PubChem CID: 111148424
• Molecular Formula: C24H34FIN6O
• Molecular Weight: 568.48 g/mol
• Exact Mass: 568.18
• IUPAC Name: N-[2-(dimethylamino)ethyl]-3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
• SMILES: C/N=C(\NCc1cccc(C(=O)NCCN(C)C)c1)N1CCN(c2ccccc2F)CC1.I
• InChI: InChI=1S/C24H33FN6O.HI/c1-26-24(31-15-13-30(14-16-31)22-10-5-4-9-21(22)25)28-18-19-7-6-8-20(17-19)23(32)27-11-12-29(2)3;/h4-10,17H,11-16,18H2,1-3H3,(H,26,28)(H,27,32);1H
• InChIKey: GNZTZSFZIVMQJN-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 63.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.48
LogP ≤ 5	2.63
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-[2-(dimethylamino)ethyl]-3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide (CID 111148424) is N-[2-(dimethylamino)ethyl]-3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide.

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

The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(\NCc1cccc(C(=O)NCCN(C)C)c1)N1CCN(c2ccccc2F)CC1.I.

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

The InChIKey is GNZTZSFZIVMQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN6O.HI/c1-26-24(31-15-13-30(14-16-31)22-10-5-4-9-21(22)25)28-18-19-7-6-8-20(17-19)23(32)27-11-12-29(2)3;/h4-10,17H,11-16,18H2,1-3H3,(H,26,28)(H,27,32);1H.

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

N-[2-(dimethylamino)ethyl]-3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 568.48 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111148424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).