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

C22H32IN5O3 — CID 111009036

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

N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide (PubChem CID 111009036) has the molecular formula C22H32IN5O3 and a molecular weight of 541.43 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide
• PubChem CID: 111009036
• Molecular Formula: C22H32IN5O3
• Molecular Weight: 541.43 g/mol
• Exact Mass: 541.15
• IUPAC Name: N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccco1)N1CCCC1)NCCNC(=O)c1ccccc1O.I
• InChI: InChI=1S/C22H31N5O3.HI/c1-2-23-22(25-12-11-24-21(29)17-8-3-4-9-19(17)28)26-16-18(20-10-7-15-30-20)27-13-5-6-14-27;/h3-4,7-10,15,18,28H,2,5-6,11-14,16H2,1H3,(H,24,29)(H2,23,25,26);1H
• InChIKey: LYYAPPICLPFDIN-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 102.13 Ų
• H-Bond Donors: 4
• 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	2.73
H-Bond Donors ≤ 5	4
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-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide?

The IUPAC name of N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide (CID 111009036) is N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide.

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

The canonical SMILES for N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide is CCN/C(=N\CC(c1ccco1)N1CCCC1)NCCNC(=O)c1ccccc1O.I.

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

The InChIKey is LYYAPPICLPFDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3.HI/c1-2-23-22(25-12-11-24-21(29)17-8-3-4-9-19(17)28)26-16-18(20-10-7-15-30-20)27-13-5-6-14-27;/h3-4,7-10,15,18,28H,2,5-6,11-14,16H2,1H3,(H,24,29)(H2,23,25,26);1H.

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

N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide has a molecular weight of 541.43 g/mol, XLogP of 2.73, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide is sourced from PubChem (CID 111009036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).