methyl 3-[[ethylamino-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide

C21H35IN4O3 — CID 111291796

About methyl 3-[[ethylamino-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide

methyl 3-[[ethylamino-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide (PubChem CID 111291796) has the molecular formula C21H35IN4O3 and a molecular weight of 518.44 g/mol. Its IUPAC name is methyl 3-[[ethylamino-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide.

Molecular Properties

• Compound Name: methyl 3-[[ethylamino-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide
• PubChem CID: 111291796
• Molecular Formula: C21H35IN4O3
• Molecular Weight: 518.44 g/mol
• Exact Mass: 518.18
• IUPAC Name: methyl 3-[[ethylamino-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide
• SMILES: CCN/C(=N\CC(C)C(=O)OC)NCC(c1ccc(OC)cc1)N1CCCC1.I
• InChI: InChI=1S/C21H34N4O3.HI/c1-5-22-21(23-14-16(2)20(26)28-4)24-15-19(25-12-6-7-13-25)17-8-10-18(27-3)11-9-17;/h8-11,16,19H,5-7,12-15H2,1-4H3,(H2,22,23,24);1H
• InChIKey: XTZNXLSVGFWHFD-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.44
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
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 methyl 3-[[ethylamino-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide?

The IUPAC name of methyl 3-[[ethylamino-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide (CID 111291796) is methyl 3-[[ethylamino-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide.

What is the SMILES notation for methyl 3-[[ethylamino-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide?

The canonical SMILES for methyl 3-[[ethylamino-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide is CCN/C(=N\CC(C)C(=O)OC)NCC(c1ccc(OC)cc1)N1CCCC1.I.

What is the InChIKey of methyl 3-[[ethylamino-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide?

The InChIKey is XTZNXLSVGFWHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3.HI/c1-5-22-21(23-14-16(2)20(26)28-4)24-15-19(25-12-6-7-13-25)17-8-10-18(27-3)11-9-17;/h8-11,16,19H,5-7,12-15H2,1-4H3,(H2,22,23,24);1H.

What are the key properties of methyl 3-[[ethylamino-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide?

methyl 3-[[ethylamino-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide has a molecular weight of 518.44 g/mol, XLogP of 2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[ethylamino-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide is sourced from PubChem (CID 111291796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).