2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C23H37IN6O2 — CID 110037018

About 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110037018) has the molecular formula C23H37IN6O2 and a molecular weight of 556.49 g/mol. Its IUPAC name is 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110037018
• Molecular Formula: C23H37IN6O2
• Molecular Weight: 556.49 g/mol
• Exact Mass: 556.20
• IUPAC Name: 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: COc1ccc(CCN/C(=N/CC(=O)N(C)C)NCCCc2c(C)nn(C)c2C)cc1.I
• InChI: InChI=1S/C23H36N6O2.HI/c1-17-21(18(2)29(5)27-17)8-7-14-24-23(26-16-22(30)28(3)4)25-15-13-19-9-11-20(31-6)12-10-19;/h9-12H,7-8,13-16H2,1-6H3,(H2,24,25,26);1H
• InChIKey: SJDFHVJODIQJES-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 83.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.49
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110037018) is 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is COc1ccc(CCN/C(=N/CC(=O)N(C)C)NCCCc2c(C)nn(C)c2C)cc1.I.

What is the InChIKey of 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is SJDFHVJODIQJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O2.HI/c1-17-21(18(2)29(5)27-17)8-7-14-24-23(26-16-22(30)28(3)4)25-15-13-19-9-11-20(31-6)12-10-19;/h9-12H,7-8,13-16H2,1-6H3,(H2,24,25,26);1H.

What are the key properties of 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 556.49 g/mol, XLogP of 2.46, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110037018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).