4-(furan-2-carbonyl)-N'-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide

C25H36IN5O2 — CID 111166188

About 4-(furan-2-carbonyl)-N'-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide

4-(furan-2-carbonyl)-N'-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111166188) has the molecular formula C25H36IN5O2 and a molecular weight of 565.50 g/mol. Its IUPAC name is 4-(furan-2-carbonyl)-N'-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 4-(furan-2-carbonyl)-N'-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111166188
• Molecular Formula: C25H36IN5O2
• Molecular Weight: 565.50 g/mol
• Exact Mass: 565.19
• IUPAC Name: 4-(furan-2-carbonyl)-N'-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCc1ccccc1CN1CCC(C)CC1)N1CCN(C(=O)c2ccco2)CC1.I
• InChI: InChI=1S/C25H35N5O2.HI/c1-20-9-11-28(12-10-20)19-22-7-4-3-6-21(22)18-27-25(26-2)30-15-13-29(14-16-30)24(31)23-8-5-17-32-23;/h3-8,17,20H,9-16,18-19H2,1-2H3,(H,26,27);1H
• InChIKey: XTBBWQDWOFSJEC-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 64.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.50
LogP ≤ 5	3.66
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 4-(furan-2-carbonyl)-N'-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of 4-(furan-2-carbonyl)-N'-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide (CID 111166188) is 4-(furan-2-carbonyl)-N'-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for 4-(furan-2-carbonyl)-N'-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for 4-(furan-2-carbonyl)-N'-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccccc1CN1CCC(C)CC1)N1CCN(C(=O)c2ccco2)CC1.I.

What is the InChIKey of 4-(furan-2-carbonyl)-N'-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is XTBBWQDWOFSJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O2.HI/c1-20-9-11-28(12-10-20)19-22-7-4-3-6-21(22)18-27-25(26-2)30-15-13-29(14-16-30)24(31)23-8-5-17-32-23;/h3-8,17,20H,9-16,18-19H2,1-2H3,(H,26,27);1H.

What are the key properties of 4-(furan-2-carbonyl)-N'-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?

4-(furan-2-carbonyl)-N'-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 565.50 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(furan-2-carbonyl)-N'-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111166188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).