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

C22H35IN6O — CID 111280754

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

3-[[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide (PubChem CID 111280754) has the molecular formula C22H35IN6O and a molecular weight of 526.47 g/mol. Its IUPAC name is 3-[[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
• PubChem CID: 111280754
• Molecular Formula: C22H35IN6O
• Molecular Weight: 526.47 g/mol
• Exact Mass: 526.19
• IUPAC Name: 3-[[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
• SMILES: CCCNC(=O)c1cccc(C/N=C(\NCC)NCCCn2nc(C)cc2C)c1.I
• InChI: InChI=1S/C22H34N6O.HI/c1-5-11-24-21(29)20-10-7-9-19(15-20)16-26-22(23-6-2)25-12-8-13-28-18(4)14-17(3)27-28;/h7,9-10,14-15H,5-6,8,11-13,16H2,1-4H3,(H,24,29)(H2,23,25,26);1H
• InChIKey: AJEHIJYWXHLYPC-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 83.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.47
LogP ≤ 5	3.40
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 3-[[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide?

The IUPAC name of 3-[[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide (CID 111280754) is 3-[[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide.

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

The canonical SMILES for 3-[[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide is CCCNC(=O)c1cccc(C/N=C(\NCC)NCCCn2nc(C)cc2C)c1.I.

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

The InChIKey is AJEHIJYWXHLYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O.HI/c1-5-11-24-21(29)20-10-7-9-19(15-20)16-26-22(23-6-2)25-12-8-13-28-18(4)14-17(3)27-28;/h7,9-10,14-15H,5-6,8,11-13,16H2,1-4H3,(H,24,29)(H2,23,25,26);1H.

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

3-[[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide has a molecular weight of 526.47 g/mol, XLogP of 3.40, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide is sourced from PubChem (CID 111280754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).