N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

C18H28IN7O2 — CID 109434982

About N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109434982) has the molecular formula C18H28IN7O2 and a molecular weight of 501.37 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109434982
• Molecular Formula: C18H28IN7O2
• Molecular Weight: 501.37 g/mol
• Exact Mass: 501.13
• IUPAC Name: N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCC(c1ccco1)N(C)C)N1CCN(c2cnn(C)c2)C(=O)C1.I
• InChI: InChI=1S/C18H27N7O2.HI/c1-19-18(20-11-15(22(2)3)16-6-5-9-27-16)24-7-8-25(17(26)13-24)14-10-21-23(4)12-14;/h5-6,9-10,12,15H,7-8,11,13H2,1-4H3,(H,19,20);1H
• InChIKey: ANOYOKKOXLUPNM-UHFFFAOYSA-N
• XLogP: 1.16
• TPSA: 82.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.37
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109434982) is N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC(c1ccco1)N(C)C)N1CCN(c2cnn(C)c2)C(=O)C1.I.

What is the InChIKey of N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The InChIKey is ANOYOKKOXLUPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O2.HI/c1-19-18(20-11-15(22(2)3)16-6-5-9-27-16)24-7-8-25(17(26)13-24)14-10-21-23(4)12-14;/h5-6,9-10,12,15H,7-8,11,13H2,1-4H3,(H,19,20);1H.

What are the key properties of N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 501.37 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109434982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).