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

C18H35F3IN5O — CID 109379217

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

N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109379217) has the molecular formula C18H35F3IN5O and a molecular weight of 521.41 g/mol. Its IUPAC name is N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109379217
• Molecular Formula: C18H35F3IN5O
• Molecular Weight: 521.41 g/mol
• Exact Mass: 521.18
• IUPAC Name: N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCC1CCN(CCOC)CC1)N1CCN(C(C)C(F)(F)F)CC1.I
• InChI: InChI=1S/C18H34F3N5O.HI/c1-15(18(19,20)21)25-8-10-26(11-9-25)17(22-2)23-14-16-4-6-24(7-5-16)12-13-27-3;/h15-16H,4-14H2,1-3H3,(H,22,23);1H
• InChIKey: AEKBUNOHBDIVGR-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 43.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.41
LogP ≤ 5	2.11
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-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109379217) is N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC1CCN(CCOC)CC1)N1CCN(C(C)C(F)(F)F)CC1.I.

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

The InChIKey is AEKBUNOHBDIVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34F3N5O.HI/c1-15(18(19,20)21)25-8-10-26(11-9-25)17(22-2)23-14-16-4-6-24(7-5-16)12-13-27-3;/h15-16H,4-14H2,1-3H3,(H,22,23);1H.

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

N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 521.41 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109379217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).