N-[3-[[[ethylamino-[(2-methyl-1,2,4-triazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide

C19H28IN7O2 — CID 111705360

About N-[3-[[[ethylamino-[(2-methyl-1,2,4-triazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide

N-[3-[[[ethylamino-[(2-methyl-1,2,4-triazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide (PubChem CID 111705360) has the molecular formula C19H28IN7O2 and a molecular weight of 513.38 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[(2-methyl-1,2,4-triazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[[ethylamino-[(2-methyl-1,2,4-triazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
• PubChem CID: 111705360
• Molecular Formula: C19H28IN7O2
• Molecular Weight: 513.38 g/mol
• Exact Mass: 513.13
• IUPAC Name: N-[3-[[[ethylamino-[(2-methyl-1,2,4-triazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)NCc1ncnn1C.I
• InChI: InChI=1S/C19H27N7O2.HI/c1-3-20-19(22-12-17-23-13-24-26(17)2)21-11-14-6-4-7-15(10-14)25-18(27)16-8-5-9-28-16;/h4,6-7,10,13,16H,3,5,8-9,11-12H2,1-2H3,(H,25,27)(H2,20,21,22);1H
• InChIKey: ADKZQDUHJSLQFR-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 105.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.38
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[[[ethylamino-[(2-methyl-1,2,4-triazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?

The IUPAC name of N-[3-[[[ethylamino-[(2-methyl-1,2,4-triazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide (CID 111705360) is N-[3-[[[ethylamino-[(2-methyl-1,2,4-triazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide.

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

The canonical SMILES for N-[3-[[[ethylamino-[(2-methyl-1,2,4-triazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)NCc1ncnn1C.I.

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

The InChIKey is ADKZQDUHJSLQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O2.HI/c1-3-20-19(22-12-17-23-13-24-26(17)2)21-11-14-6-4-7-15(10-14)25-18(27)16-8-5-9-28-16;/h4,6-7,10,13,16H,3,5,8-9,11-12H2,1-2H3,(H,25,27)(H2,20,21,22);1H.

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

N-[3-[[[ethylamino-[(2-methyl-1,2,4-triazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide has a molecular weight of 513.38 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[ethylamino-[(2-methyl-1,2,4-triazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide is sourced from PubChem (CID 111705360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).