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

C22H38IN5O3 — CID 111830153

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

ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111830153) has the molecular formula C22H38IN5O3 and a molecular weight of 547.48 g/mol. Its IUPAC name is ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
• PubChem CID: 111830153
• Molecular Formula: C22H38IN5O3
• Molecular Weight: 547.48 g/mol
• Exact Mass: 547.20
• IUPAC Name: ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccco1)N1CCCCC1)NCC(NC(=O)OCC)C1CC1.I
• InChI: InChI=1S/C22H37N5O3.HI/c1-3-23-21(24-15-18(17-10-11-17)26-22(28)29-4-2)25-16-19(20-9-8-14-30-20)27-12-6-5-7-13-27;/h8-9,14,17-19H,3-7,10-13,15-16H2,1-2H3,(H,26,28)(H2,23,24,25);1H
• InChIKey: OMARFOAAQRKDER-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 91.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.48
LogP ≤ 5	3.50
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-piperidin-1-ylethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The IUPAC name of ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111830153) is ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-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-piperidin-1-ylethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The canonical SMILES for ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is CCN/C(=N\CC(c1ccco1)N1CCCCC1)NCC(NC(=O)OCC)C1CC1.I.

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

The InChIKey is OMARFOAAQRKDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O3.HI/c1-3-23-21(24-15-18(17-10-11-17)26-22(28)29-4-2)25-16-19(20-9-8-14-30-20)27-12-6-5-7-13-27;/h8-9,14,17-19H,3-7,10-13,15-16H2,1-2H3,(H,26,28)(H2,23,24,25);1H.

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

ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 547.48 g/mol, XLogP of 3.50, 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-piperidin-1-ylethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111830153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).