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

C19H29IN6O2 — CID 110057009

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

N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 110057009) has the molecular formula C19H29IN6O2 and a molecular weight of 500.39 g/mol. Its IUPAC name is N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 110057009
• Molecular Formula: C19H29IN6O2
• Molecular Weight: 500.39 g/mol
• Exact Mass: 500.14
• IUPAC Name: N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• SMILES: CCC(C)N/C(=N\CCc1ccco1)N1CCN(c2cnn(C)c2)C(=O)C1.I
• InChI: InChI=1S/C19H28N6O2.HI/c1-4-15(2)22-19(20-8-7-17-6-5-11-27-17)24-9-10-25(18(26)14-24)16-12-21-23(3)13-16;/h5-6,11-13,15H,4,7-10,14H2,1-3H3,(H,20,22);1H
• InChIKey: RMNWOECPXDKBLV-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 78.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.39
LogP ≤ 5	2.27
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 N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 110057009) is N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is CCC(C)N/C(=N\CCc1ccco1)N1CCN(c2cnn(C)c2)C(=O)C1.I.

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

The InChIKey is RMNWOECPXDKBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2.HI/c1-4-15(2)22-19(20-8-7-17-6-5-11-27-17)24-9-10-25(18(26)14-24)16-12-21-23(3)13-16;/h5-6,11-13,15H,4,7-10,14H2,1-3H3,(H,20,22);1H.

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

N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 500.39 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110057009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).