2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C22H33IN6O2 — CID 110041751

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

2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110041751) has the molecular formula C22H33IN6O2 and a molecular weight of 540.45 g/mol. Its IUPAC name is 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110041751
• Molecular Formula: C22H33IN6O2
• Molecular Weight: 540.45 g/mol
• Exact Mass: 540.17
• IUPAC Name: 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: COc1ccc(CCN/C(=N/CC(=O)N(C)C)N2CCC(c3cnn(C)c3)C2)cc1.I
• InChI: InChI=1S/C22H32N6O2.HI/c1-26(2)21(29)14-24-22(23-11-9-17-5-7-20(30-4)8-6-17)28-12-10-18(16-28)19-13-25-27(3)15-19;/h5-8,13,15,18H,9-12,14,16H2,1-4H3,(H,23,24);1H
• InChIKey: PJLQDGZHCVDDKN-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 74.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.45
LogP ≤ 5	2.11
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 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110041751) is 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

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

The canonical SMILES for 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is COc1ccc(CCN/C(=N/CC(=O)N(C)C)N2CCC(c3cnn(C)c3)C2)cc1.I.

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

The InChIKey is PJLQDGZHCVDDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2.HI/c1-26(2)21(29)14-24-22(23-11-9-17-5-7-20(30-4)8-6-17)28-12-10-18(16-28)19-13-25-27(3)15-19;/h5-8,13,15,18H,9-12,14,16H2,1-4H3,(H,23,24);1H.

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

2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 540.45 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110041751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).