4-(2,5-difluorophenyl)-N-ethyl-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide

C23H31F2IN6O — CID 109451400

About 4-(2,5-difluorophenyl)-N-ethyl-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide

4-(2,5-difluorophenyl)-N-ethyl-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 109451400) has the molecular formula C23H31F2IN6O and a molecular weight of 572.44 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-N-ethyl-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 4-(2,5-difluorophenyl)-N-ethyl-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109451400
• Molecular Formula: C23H31F2IN6O
• Molecular Weight: 572.44 g/mol
• Exact Mass: 572.16
• IUPAC Name: 4-(2,5-difluorophenyl)-N-ethyl-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccnc1N1CCOCC1)N1CCN(c2cc(F)ccc2F)CC1.I
• InChI: InChI=1S/C23H30F2N6O.HI/c1-2-26-23(28-17-18-4-3-7-27-22(18)30-12-14-32-15-13-30)31-10-8-29(9-11-31)21-16-19(24)5-6-20(21)25;/h3-7,16H,2,8-15,17H2,1H3,(H,26,28);1H
• InChIKey: HWCBGYDHPBMFSP-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 56.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.44
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 4-(2,5-difluorophenyl)-N-ethyl-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of 4-(2,5-difluorophenyl)-N-ethyl-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 109451400) is 4-(2,5-difluorophenyl)-N-ethyl-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for 4-(2,5-difluorophenyl)-N-ethyl-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for 4-(2,5-difluorophenyl)-N-ethyl-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cccnc1N1CCOCC1)N1CCN(c2cc(F)ccc2F)CC1.I.

What is the InChIKey of 4-(2,5-difluorophenyl)-N-ethyl-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is HWCBGYDHPBMFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N6O.HI/c1-2-26-23(28-17-18-4-3-7-27-22(18)30-12-14-32-15-13-30)31-10-8-29(9-11-31)21-16-19(24)5-6-20(21)25;/h3-7,16H,2,8-15,17H2,1H3,(H,26,28);1H.

What are the key properties of 4-(2,5-difluorophenyl)-N-ethyl-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide?

4-(2,5-difluorophenyl)-N-ethyl-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 572.44 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-difluorophenyl)-N-ethyl-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109451400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).