2-[[ethylamino-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide

C20H29IN6O2 — CID 111997312

About 2-[[ethylamino-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide

2-[[ethylamino-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide (PubChem CID 111997312) has the molecular formula C20H29IN6O2 and a molecular weight of 512.40 g/mol. Its IUPAC name is 2-[[ethylamino-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[ethylamino-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
• PubChem CID: 111997312
• Molecular Formula: C20H29IN6O2
• Molecular Weight: 512.40 g/mol
• Exact Mass: 512.14
• IUPAC Name: 2-[[ethylamino-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
• SMILES: CCN/C(=N\CC(=O)Nc1ccc(O)cc1)N1CCC(Cc2cnn(C)c2)C1.I
• InChI: InChI=1S/C20H28N6O2.HI/c1-3-21-20(22-12-19(28)24-17-4-6-18(27)7-5-17)26-9-8-15(14-26)10-16-11-23-25(2)13-16;/h4-7,11,13,15,27H,3,8-10,12,14H2,1-2H3,(H,21,22)(H,24,28);1H
• InChIKey: GDGZJIWGGMQVLD-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 94.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.40
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', '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-[[ethylamino-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide?

The IUPAC name of 2-[[ethylamino-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide (CID 111997312) is 2-[[ethylamino-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide.

What is the SMILES notation for 2-[[ethylamino-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide?

The canonical SMILES for 2-[[ethylamino-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)Nc1ccc(O)cc1)N1CCC(Cc2cnn(C)c2)C1.I.

What is the InChIKey of 2-[[ethylamino-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide?

The InChIKey is GDGZJIWGGMQVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2.HI/c1-3-21-20(22-12-19(28)24-17-4-6-18(27)7-5-17)26-9-8-15(14-26)10-16-11-23-25(2)13-16;/h4-7,11,13,15,27H,3,8-10,12,14H2,1-2H3,(H,21,22)(H,24,28);1H.

What are the key properties of 2-[[ethylamino-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide?

2-[[ethylamino-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide has a molecular weight of 512.40 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[ethylamino-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide is sourced from PubChem (CID 111997312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).