2-[[ethylamino-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide

C26H34IN5O2 — CID 111346964

About 2-[[ethylamino-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide

2-[[ethylamino-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide (PubChem CID 111346964) has the molecular formula C26H34IN5O2 and a molecular weight of 575.50 g/mol. Its IUPAC name is 2-[[ethylamino-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[ethylamino-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
• PubChem CID: 111346964
• Molecular Formula: C26H34IN5O2
• Molecular Weight: 575.50 g/mol
• Exact Mass: 575.18
• IUPAC Name: 2-[[ethylamino-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
• SMILES: C#Cc1cccc(NC(=O)C/N=C(\NCC)NCC(c2cccc(OC)c2)N2CCCC2)c1.I
• InChI: InChI=1S/C26H33N5O2.HI/c1-4-20-10-8-12-22(16-20)30-25(32)19-29-26(27-5-2)28-18-24(31-14-6-7-15-31)21-11-9-13-23(17-21)33-3;/h1,8-13,16-17,24H,5-7,14-15,18-19H2,2-3H3,(H,30,32)(H2,27,28,29);1H
• InChIKey: UOFYCQSINHAQHN-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 77.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.50
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?

The IUPAC name of 2-[[ethylamino-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide (CID 111346964) is 2-[[ethylamino-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide.

What is the SMILES notation for 2-[[ethylamino-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?

The canonical SMILES for 2-[[ethylamino-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide is C#Cc1cccc(NC(=O)C/N=C(\NCC)NCC(c2cccc(OC)c2)N2CCCC2)c1.I.

What is the InChIKey of 2-[[ethylamino-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?

The InChIKey is UOFYCQSINHAQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2.HI/c1-4-20-10-8-12-22(16-20)30-25(32)19-29-26(27-5-2)28-18-24(31-14-6-7-15-31)21-11-9-13-23(17-21)33-3;/h1,8-13,16-17,24H,5-7,14-15,18-19H2,2-3H3,(H,30,32)(H2,27,28,29);1H.

What are the key properties of 2-[[ethylamino-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?

2-[[ethylamino-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide has a molecular weight of 575.50 g/mol, XLogP of 3.63, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[ethylamino-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide is sourced from PubChem (CID 111346964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).