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

C21H33F3IN5O — CID 109378214

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

N'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109378214) has the molecular formula C21H33F3IN5O and a molecular weight of 555.43 g/mol. Its IUPAC name is N'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109378214
• Molecular Formula: C21H33F3IN5O
• Molecular Weight: 555.43 g/mol
• Exact Mass: 555.17
• IUPAC Name: N'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCc1ccc(CN2CCOCC2)cc1)N1CCN(C(C)C(F)(F)F)CC1.I
• InChI: InChI=1S/C21H32F3N5O.HI/c1-17(21(22,23)24)28-7-9-29(10-8-28)20(25-2)26-15-18-3-5-19(6-4-18)16-27-11-13-30-14-12-27;/h3-6,17H,7-16H2,1-2H3,(H,25,26);1H
• InChIKey: BPGXNIWRDUSWGI-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 43.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.43
LogP ≤ 5	2.78
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'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109378214) is N'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(CN2CCOCC2)cc1)N1CCN(C(C)C(F)(F)F)CC1.I.

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

The InChIKey is BPGXNIWRDUSWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3N5O.HI/c1-17(21(22,23)24)28-7-9-29(10-8-28)20(25-2)26-15-18-3-5-19(6-4-18)16-27-11-13-30-14-12-27;/h3-6,17H,7-16H2,1-2H3,(H,25,26);1H.

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

N'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 555.43 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109378214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).