N-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide

C23H34IN5O3 — CID 111322763

About N-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide

N-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide (PubChem CID 111322763) has the molecular formula C23H34IN5O3 and a molecular weight of 555.46 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
• PubChem CID: 111322763
• Molecular Formula: C23H34IN5O3
• Molecular Weight: 555.46 g/mol
• Exact Mass: 555.17
• IUPAC Name: N-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccccc1OC)N1CCCC1)NCCNC(=O)c1ccco1.I
• InChI: InChI=1S/C23H33N5O3.HI/c1-3-24-23(26-13-12-25-22(29)21-11-8-16-31-21)27-17-19(28-14-6-7-15-28)18-9-4-5-10-20(18)30-2;/h4-5,8-11,16,19H,3,6-7,12-15,17H2,1-2H3,(H,25,29)(H2,24,26,27);1H
• InChIKey: QFZOTHIEFYYXOW-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 91.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.46
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 N-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?

The IUPAC name of N-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide (CID 111322763) is N-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide.

What is the SMILES notation for N-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?

The canonical SMILES for N-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide is CCN/C(=N\CC(c1ccccc1OC)N1CCCC1)NCCNC(=O)c1ccco1.I.

What is the InChIKey of N-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?

The InChIKey is QFZOTHIEFYYXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3.HI/c1-3-24-23(26-13-12-25-22(29)21-11-8-16-31-21)27-17-19(28-14-6-7-15-28)18-9-4-5-10-20(18)30-2;/h4-5,8-11,16,19H,3,6-7,12-15,17H2,1-2H3,(H,25,29)(H2,24,26,27);1H.

What are the key properties of N-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?

N-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide has a molecular weight of 555.46 g/mol, XLogP of 3.03, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111322763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).