5-[[[ethylamino-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]methyl]furan-2-carboxamide;hydroiodide

C22H32IN5O3 — CID 111908418

About 5-[[[ethylamino-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]methyl]furan-2-carboxamide;hydroiodide

5-[[[ethylamino-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]methyl]furan-2-carboxamide;hydroiodide (PubChem CID 111908418) has the molecular formula C22H32IN5O3 and a molecular weight of 541.43 g/mol. Its IUPAC name is 5-[[[ethylamino-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]methyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: 5-[[[ethylamino-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]methyl]furan-2-carboxamide;hydroiodide
• PubChem CID: 111908418
• Molecular Formula: C22H32IN5O3
• Molecular Weight: 541.43 g/mol
• Exact Mass: 541.15
• IUPAC Name: 5-[[[ethylamino-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]methyl]furan-2-carboxamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(C(N)=O)o1)NCC(c1ccc(OC)cc1)N1CCCC1.I
• InChI: InChI=1S/C22H31N5O3.HI/c1-3-24-22(25-14-18-10-11-20(30-18)21(23)28)26-15-19(27-12-4-5-13-27)16-6-8-17(29-2)9-7-16;/h6-11,19H,3-5,12-15H2,1-2H3,(H2,23,28)(H2,24,25,26);1H
• InChIKey: WHTPBEXAKIMTPU-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 105.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.43
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
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 5-[[[ethylamino-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]methyl]furan-2-carboxamide;hydroiodide?

The IUPAC name of 5-[[[ethylamino-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]methyl]furan-2-carboxamide;hydroiodide (CID 111908418) is 5-[[[ethylamino-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]methyl]furan-2-carboxamide;hydroiodide.

What is the SMILES notation for 5-[[[ethylamino-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]methyl]furan-2-carboxamide;hydroiodide?

The canonical SMILES for 5-[[[ethylamino-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]methyl]furan-2-carboxamide;hydroiodide is CCN/C(=N\Cc1ccc(C(N)=O)o1)NCC(c1ccc(OC)cc1)N1CCCC1.I.

What is the InChIKey of 5-[[[ethylamino-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]methyl]furan-2-carboxamide;hydroiodide?

The InChIKey is WHTPBEXAKIMTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3.HI/c1-3-24-22(25-14-18-10-11-20(30-18)21(23)28)26-15-19(27-12-4-5-13-27)16-6-8-17(29-2)9-7-16;/h6-11,19H,3-5,12-15H2,1-2H3,(H2,23,28)(H2,24,25,26);1H.

What are the key properties of 5-[[[ethylamino-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]methyl]furan-2-carboxamide;hydroiodide?

5-[[[ethylamino-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]methyl]furan-2-carboxamide;hydroiodide has a molecular weight of 541.43 g/mol, XLogP of 2.90, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[ethylamino-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]methyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111908418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).