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

C18H35F3IN5 — CID 109376574

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

N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376574) has the molecular formula C18H35F3IN5 and a molecular weight of 505.41 g/mol. Its IUPAC name is N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109376574
• Molecular Formula: C18H35F3IN5
• Molecular Weight: 505.41 g/mol
• Exact Mass: 505.19
• IUPAC Name: N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: CCCN1CCC(CN/C(=N\C)N2CCN(C(C)C(F)(F)F)CC2)CC1.I
• InChI: InChI=1S/C18H34F3N5.HI/c1-4-7-24-8-5-16(6-9-24)14-23-17(22-3)26-12-10-25(11-13-26)15(2)18(19,20)21;/h15-16H,4-14H2,1-3H3,(H,22,23);1H
• InChIKey: GASCNHZDFXLFJK-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 34.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.41
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376574) is N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCCN1CCC(CN/C(=N\C)N2CCN(C(C)C(F)(F)F)CC2)CC1.I.

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

The InChIKey is GASCNHZDFXLFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34F3N5.HI/c1-4-7-24-8-5-16(6-9-24)14-23-17(22-3)26-12-10-25(11-13-26)15(2)18(19,20)21;/h15-16H,4-14H2,1-3H3,(H,22,23);1H.

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

N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 505.41 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).