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

C21H36IN5O3 — CID 111826958

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

ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111826958) has the molecular formula C21H36IN5O3 and a molecular weight of 533.46 g/mol. Its IUPAC name is ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
• PubChem CID: 111826958
• Molecular Formula: C21H36IN5O3
• Molecular Weight: 533.46 g/mol
• Exact Mass: 533.19
• IUPAC Name: ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccco1)N1CCCC1)NCC(NC(=O)OCC)C1CC1.I
• InChI: InChI=1S/C21H35N5O3.HI/c1-3-22-20(23-14-17(16-9-10-16)25-21(27)28-4-2)24-15-18(19-8-7-13-29-19)26-11-5-6-12-26;/h7-8,13,16-18H,3-6,9-12,14-15H2,1-2H3,(H,25,27)(H2,22,23,24);1H
• InChIKey: KZOZURDKOQTFAO-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 91.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.46
LogP ≤ 5	3.11
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 ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The IUPAC name of ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111826958) is ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

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

The canonical SMILES for ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is CCN/C(=N\CC(c1ccco1)N1CCCC1)NCC(NC(=O)OCC)C1CC1.I.

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

The InChIKey is KZOZURDKOQTFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O3.HI/c1-3-22-20(23-14-17(16-9-10-16)25-21(27)28-4-2)24-15-18(19-8-7-13-29-19)26-11-5-6-12-26;/h7-8,13,16-18H,3-6,9-12,14-15H2,1-2H3,(H,25,27)(H2,22,23,24);1H.

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

ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 533.46 g/mol, XLogP of 3.11, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111826958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).