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

C22H35F3IN5O — CID 109379121

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

N-ethyl-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109379121) has the molecular formula C22H35F3IN5O and a molecular weight of 569.45 g/mol. Its IUPAC name is N-ethyl-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109379121
• Molecular Formula: C22H35F3IN5O
• Molecular Weight: 569.45 g/mol
• Exact Mass: 569.18
• IUPAC Name: N-ethyl-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(CN2CCOCC2)cc1)N1CCN(C(C)C(F)(F)F)CC1.I
• InChI: InChI=1S/C22H34F3N5O.HI/c1-3-26-21(30-10-8-29(9-11-30)18(2)22(23,24)25)27-16-19-4-6-20(7-5-19)17-28-12-14-31-15-13-28;/h4-7,18H,3,8-17H2,1-2H3,(H,26,27);1H
• InChIKey: LPGZNRDUOGXJDU-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 43.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.45
LogP ≤ 5	3.17
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-ethyl-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109379121) is N-ethyl-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-ethyl-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(CN2CCOCC2)cc1)N1CCN(C(C)C(F)(F)F)CC1.I.

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

The InChIKey is LPGZNRDUOGXJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F3N5O.HI/c1-3-26-21(30-10-8-29(9-11-30)18(2)22(23,24)25)27-16-19-4-6-20(7-5-19)17-28-12-14-31-15-13-28;/h4-7,18H,3,8-17H2,1-2H3,(H,26,27);1H.

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

N-ethyl-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 569.45 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109379121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).