N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

C21H38IN5O2 — CID 109449056

About N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (PubChem CID 109449056) has the molecular formula C21H38IN5O2 and a molecular weight of 519.47 g/mol. Its IUPAC name is N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
• PubChem CID: 109449056
• Molecular Formula: C21H38IN5O2
• Molecular Weight: 519.47 g/mol
• Exact Mass: 519.21
• IUPAC Name: N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCCc1cnn(C)c1)N1CCC(OCC2CCCCO2)CC1.I
• InChI: InChI=1S/C21H37N5O2.HI/c1-3-22-21(23-11-6-7-18-15-24-25(2)16-18)26-12-9-19(10-13-26)28-17-20-8-4-5-14-27-20;/h15-16,19-20H,3-14,17H2,1-2H3,(H,22,23);1H
• InChIKey: ZDBGGXNPFFMONC-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 63.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.47
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(1-methylpyrazol-4-yl)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (CID 109449056) is N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCc1cnn(C)c1)N1CCC(OCC2CCCCO2)CC1.I.

What is the InChIKey of N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?

The InChIKey is ZDBGGXNPFFMONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O2.HI/c1-3-22-21(23-11-6-7-18-15-24-25(2)16-18)26-12-9-19(10-13-26)28-17-20-8-4-5-14-27-20;/h15-16,19-20H,3-14,17H2,1-2H3,(H,22,23);1H.

What are the key properties of N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?

N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 519.47 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109449056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).