N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C21H31ClF3IN4O — CID 109377636

About N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109377636) has the molecular formula C21H31ClF3IN4O and a molecular weight of 574.86 g/mol. Its IUPAC name is N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109377636
• Molecular Formula: C21H31ClF3IN4O
• Molecular Weight: 574.86 g/mol
• Exact Mass: 574.12
• IUPAC Name: N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCC1(c2cccc(Cl)c2)CCOCC1)N1CCN(C(C)C(F)(F)F)CC1.I
• InChI: InChI=1S/C21H30ClF3N4O.HI/c1-16(21(23,24)25)28-8-10-29(11-9-28)19(26-2)27-15-20(6-12-30-13-7-20)17-4-3-5-18(22)14-17;/h3-5,14,16H,6-13,15H2,1-2H3,(H,26,27);1H
• InChIKey: SPEMDEUWHBLWAD-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 40.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.86
LogP ≤ 5	4.15
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-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109377636) is N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC1(c2cccc(Cl)c2)CCOCC1)N1CCN(C(C)C(F)(F)F)CC1.I.

What is the InChIKey of N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is SPEMDEUWHBLWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClF3N4O.HI/c1-16(21(23,24)25)28-8-10-29(11-9-28)19(26-2)27-15-20(6-12-30-13-7-20)17-4-3-5-18(22)14-17;/h3-5,14,16H,6-13,15H2,1-2H3,(H,26,27);1H.

What are the key properties of N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 574.86 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109377636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).