N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide

C23H29FIN5O2 — CID 111083100

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

N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide (PubChem CID 111083100) has the molecular formula C23H29FIN5O2 and a molecular weight of 553.42 g/mol. Its IUPAC name is N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
• PubChem CID: 111083100
• Molecular Formula: C23H29FIN5O2
• Molecular Weight: 553.42 g/mol
• Exact Mass: 553.14
• IUPAC Name: N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
• SMILES: I.N/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)N1CCN(c2ccc(F)cc2)CC1
• InChI: InChI=1S/C23H28FN5O2.HI/c24-18-6-8-20(9-7-18)28-10-12-29(13-11-28)23(25)26-16-17-3-1-4-19(15-17)27-22(30)21-5-2-14-31-21;/h1,3-4,6-9,15,21H,2,5,10-14,16H2,(H2,25,26)(H,27,30);1H
• InChIKey: KUWOSSPMANBXHV-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 83.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.42
LogP ≤ 5	3.20
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-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?

The IUPAC name of N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide (CID 111083100) is N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide.

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

The canonical SMILES for N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide is I.N/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)N1CCN(c2ccc(F)cc2)CC1.

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

The InChIKey is KUWOSSPMANBXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O2.HI/c24-18-6-8-20(9-7-18)28-10-12-29(13-11-28)23(25)26-16-17-3-1-4-19(15-17)27-22(30)21-5-2-14-31-21;/h1,3-4,6-9,15,21H,2,5,10-14,16H2,(H2,25,26)(H,27,30);1H.

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

N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide has a molecular weight of 553.42 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide is sourced from PubChem (CID 111083100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).