N-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C19H37F3IN5O — CID 109379383

About N-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109379383) has the molecular formula C19H37F3IN5O and a molecular weight of 535.44 g/mol. Its IUPAC name is N-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109379383
• Molecular Formula: C19H37F3IN5O
• Molecular Weight: 535.44 g/mol
• Exact Mass: 535.20
• IUPAC Name: N-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CC1CCN(CCOC)CC1)N1CCN(C(C)C(F)(F)F)CC1.I
• InChI: InChI=1S/C19H36F3N5O.HI/c1-4-23-18(24-15-17-5-7-25(8-6-17)13-14-28-3)27-11-9-26(10-12-27)16(2)19(20,21)22;/h16-17H,4-15H2,1-3H3,(H,23,24);1H
• InChIKey: FOWUHDLXYMNRJL-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 43.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.44
LogP ≤ 5	2.50
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-methoxyethyl)piperidin-4-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109379383) is N-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1CCN(CCOC)CC1)N1CCN(C(C)C(F)(F)F)CC1.I.

What is the InChIKey of N-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is FOWUHDLXYMNRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36F3N5O.HI/c1-4-23-18(24-15-17-5-7-25(8-6-17)13-14-28-3)27-11-9-26(10-12-27)16(2)19(20,21)22;/h16-17H,4-15H2,1-3H3,(H,23,24);1H.

What are the key properties of N-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

N-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 535.44 g/mol, XLogP of 2.50, 7 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-methoxyethyl)piperidin-4-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109379383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).