N-[3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide

C23H30ClIN4O2 — CID 111357775

About N-[3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide

N-[3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide (PubChem CID 111357775) has the molecular formula C23H30ClIN4O2 and a molecular weight of 556.88 g/mol. Its IUPAC name is N-[3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
• PubChem CID: 111357775
• Molecular Formula: C23H30ClIN4O2
• Molecular Weight: 556.88 g/mol
• Exact Mass: 556.11
• IUPAC Name: N-[3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)NCCc1cccc(Cl)c1.I
• InChI: InChI=1S/C23H29ClN4O2.HI/c1-2-25-23(26-12-11-17-6-3-8-19(24)14-17)27-16-18-7-4-9-20(15-18)28-22(29)21-10-5-13-30-21;/h3-4,6-9,14-15,21H,2,5,10-13,16H2,1H3,(H,28,29)(H2,25,26,27);1H
• InChIKey: NXJBHNXRCKVXTG-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 74.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.88
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?

The IUPAC name of N-[3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide (CID 111357775) is N-[3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide.

What is the SMILES notation for N-[3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?

The canonical SMILES for N-[3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)NCCc1cccc(Cl)c1.I.

What is the InChIKey of N-[3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?

The InChIKey is NXJBHNXRCKVXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O2.HI/c1-2-25-23(26-12-11-17-6-3-8-19(24)14-17)27-16-18-7-4-9-20(15-18)28-22(29)21-10-5-13-30-21;/h3-4,6-9,14-15,21H,2,5,10-13,16H2,1H3,(H,28,29)(H2,25,26,27);1H.

What are the key properties of N-[3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?

N-[3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide has a molecular weight of 556.88 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide is sourced from PubChem (CID 111357775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).