N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

C25H40IN3O3 — CID 109449516

About N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (PubChem CID 109449516) has the molecular formula C25H40IN3O3 and a molecular weight of 557.52 g/mol. Its IUPAC name is N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
• PubChem CID: 109449516
• Molecular Formula: C25H40IN3O3
• Molecular Weight: 557.52 g/mol
• Exact Mass: 557.21
• IUPAC Name: N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CC1(c2ccccc2OC)CC1)N1CCC(OCC2CCCCO2)CC1.I
• InChI: InChI=1S/C25H39N3O3.HI/c1-3-26-24(27-19-25(13-14-25)22-9-4-5-10-23(22)29-2)28-15-11-20(12-16-28)31-18-21-8-6-7-17-30-21;/h4-5,9-10,20-21H,3,6-8,11-19H2,1-2H3,(H,26,27);1H
• InChIKey: CEEVHKCOKKMJDE-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 55.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.52
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
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-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (CID 109449516) is N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1(c2ccccc2OC)CC1)N1CCC(OCC2CCCCO2)CC1.I.

What is the InChIKey of N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?

The InChIKey is CEEVHKCOKKMJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O3.HI/c1-3-26-24(27-19-25(13-14-25)22-9-4-5-10-23(22)29-2)28-15-11-20(12-16-28)31-18-21-8-6-7-17-30-21;/h4-5,9-10,20-21H,3,6-8,11-19H2,1-2H3,(H,26,27);1H.

What are the key properties of N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?

N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 557.52 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109449516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).