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

C22H31ClIN5O2 — CID 111008056

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

2-chloro-N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111008056) has the molecular formula C22H31ClIN5O2 and a molecular weight of 559.88 g/mol. Its IUPAC name is 2-chloro-N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
• PubChem CID: 111008056
• Molecular Formula: C22H31ClIN5O2
• Molecular Weight: 559.88 g/mol
• Exact Mass: 559.12
• IUPAC Name: 2-chloro-N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccco1)N1CCCC1)NCCNC(=O)c1ccccc1Cl.I
• InChI: InChI=1S/C22H30ClN5O2.HI/c1-2-24-22(26-12-11-25-21(29)17-8-3-4-9-18(17)23)27-16-19(20-10-7-15-30-20)28-13-5-6-14-28;/h3-4,7-10,15,19H,2,5-6,11-14,16H2,1H3,(H,25,29)(H2,24,26,27);1H
• InChIKey: WZPTWXHFZNRNNX-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 81.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.88
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 2-chloro-N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111008056) is 2-chloro-N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

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

The canonical SMILES for 2-chloro-N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is CCN/C(=N\CC(c1ccco1)N1CCCC1)NCCNC(=O)c1ccccc1Cl.I.

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

The InChIKey is WZPTWXHFZNRNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O2.HI/c1-2-24-22(26-12-11-25-21(29)17-8-3-4-9-18(17)23)27-16-19(20-10-7-15-30-20)28-13-5-6-14-28;/h3-4,7-10,15,19H,2,5-6,11-14,16H2,1H3,(H,25,29)(H2,24,26,27);1H.

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

2-chloro-N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 559.88 g/mol, XLogP of 3.67, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111008056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).