N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C19H31F3IN5O — CID 109377576

About N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109377576) has the molecular formula C19H31F3IN5O and a molecular weight of 529.39 g/mol. Its IUPAC name is N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109377576
• Molecular Formula: C19H31F3IN5O
• Molecular Weight: 529.39 g/mol
• Exact Mass: 529.15
• IUPAC Name: N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCCCCn1c(C)cccc1=O)N1CCN(C(C)C(F)(F)F)CC1.I
• InChI: InChI=1S/C19H30F3N5O.HI/c1-15-7-6-8-17(28)27(15)10-5-4-9-24-18(23-3)26-13-11-25(12-14-26)16(2)19(20,21)22;/h6-8,16H,4-5,9-14H2,1-3H3,(H,23,24);1H
• InChIKey: PFFPREYLEGBLJH-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 52.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.39
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109377576) is N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCCCn1c(C)cccc1=O)N1CCN(C(C)C(F)(F)F)CC1.I.

What is the InChIKey of N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is PFFPREYLEGBLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F3N5O.HI/c1-15-7-6-8-17(28)27(15)10-5-4-9-24-18(23-3)26-13-11-25(12-14-26)16(2)19(20,21)22;/h6-8,16H,4-5,9-14H2,1-3H3,(H,23,24);1H.

What are the key properties of N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 529.39 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109377576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).