N-butan-2-yl-3-[[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide

C23H37IN6O — CID 111279348

About N-butan-2-yl-3-[[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide

N-butan-2-yl-3-[[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111279348) has the molecular formula C23H37IN6O and a molecular weight of 540.49 g/mol. Its IUPAC name is N-butan-2-yl-3-[[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: N-butan-2-yl-3-[[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
• PubChem CID: 111279348
• Molecular Formula: C23H37IN6O
• Molecular Weight: 540.49 g/mol
• Exact Mass: 540.21
• IUPAC Name: N-butan-2-yl-3-[[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(C(=O)NC(C)CC)c1)NCCCn1nc(C)cc1C.I
• InChI: InChI=1S/C23H36N6O.HI/c1-6-17(3)27-22(30)21-11-8-10-20(15-21)16-26-23(24-7-2)25-12-9-13-29-19(5)14-18(4)28-29;/h8,10-11,14-15,17H,6-7,9,12-13,16H2,1-5H3,(H,27,30)(H2,24,25,26);1H
• InChIKey: TVQOOUKSNXCBLO-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 83.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.49
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-3-[[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?

The IUPAC name of N-butan-2-yl-3-[[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide (CID 111279348) is N-butan-2-yl-3-[[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide.

What is the SMILES notation for N-butan-2-yl-3-[[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?

The canonical SMILES for N-butan-2-yl-3-[[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(=O)NC(C)CC)c1)NCCCn1nc(C)cc1C.I.

What is the InChIKey of N-butan-2-yl-3-[[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?

The InChIKey is TVQOOUKSNXCBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O.HI/c1-6-17(3)27-22(30)21-11-8-10-20(15-21)16-26-23(24-7-2)25-12-9-13-29-19(5)14-18(4)28-29;/h8,10-11,14-15,17H,6-7,9,12-13,16H2,1-5H3,(H,27,30)(H2,24,25,26);1H.

What are the key properties of N-butan-2-yl-3-[[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?

N-butan-2-yl-3-[[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 540.49 g/mol, XLogP of 3.79, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-3-[[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111279348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).