N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

C21H33IN6O3 — CID 109448016

About N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (PubChem CID 109448016) has the molecular formula C21H33IN6O3 and a molecular weight of 544.44 g/mol. Its IUPAC name is N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
• PubChem CID: 109448016
• Molecular Formula: C21H33IN6O3
• Molecular Weight: 544.44 g/mol
• Exact Mass: 544.17
• IUPAC Name: N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1nc(-c2ccco2)n[nH]1)N1CCC(OCC2CCCCO2)CC1.I
• InChI: InChI=1S/C21H32N6O3.HI/c1-2-22-21(23-14-19-24-20(26-25-19)18-7-5-13-29-18)27-10-8-16(9-11-27)30-15-17-6-3-4-12-28-17;/h5,7,13,16-17H,2-4,6,8-12,14-15H2,1H3,(H,22,23)(H,24,25,26);1H
• InChIKey: AIFJPXYZBHOMOV-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 100.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.44
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
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-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (CID 109448016) is N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1nc(-c2ccco2)n[nH]1)N1CCC(OCC2CCCCO2)CC1.I.

What is the InChIKey of N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?

The InChIKey is AIFJPXYZBHOMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O3.HI/c1-2-22-21(23-14-19-24-20(26-25-19)18-7-5-13-29-18)27-10-8-16(9-11-27)30-15-17-6-3-4-12-28-17;/h5,7,13,16-17H,2-4,6,8-12,14-15H2,1H3,(H,22,23)(H,24,25,26);1H.

What are the key properties of N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?

N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 544.44 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109448016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).