4-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxamide;hydroiodide

C20H35IN6O2 — CID 110055015

About 4-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxamide;hydroiodide

4-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxamide;hydroiodide (PubChem CID 110055015) has the molecular formula C20H35IN6O2 and a molecular weight of 518.44 g/mol. Its IUPAC name is 4-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: 4-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxamide;hydroiodide
• PubChem CID: 110055015
• Molecular Formula: C20H35IN6O2
• Molecular Weight: 518.44 g/mol
• Exact Mass: 518.19
• IUPAC Name: 4-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxamide;hydroiodide
• SMILES: CCN1CCCC1C/N=C(\NCCc1ccco1)NC1CCN(C(N)=O)CC1.I
• InChI: InChI=1S/C20H34N6O2.HI/c1-2-25-11-3-5-17(25)15-23-20(22-10-7-18-6-4-14-28-18)24-16-8-12-26(13-9-16)19(21)27;/h4,6,14,16-17H,2-3,5,7-13,15H2,1H3,(H2,21,27)(H2,22,23,24);1H
• InChIKey: ZMYLSNMGDVTSQR-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 99.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.44
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 4-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxamide;hydroiodide?

The IUPAC name of 4-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxamide;hydroiodide (CID 110055015) is 4-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxamide;hydroiodide.

What is the SMILES notation for 4-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxamide;hydroiodide?

The canonical SMILES for 4-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxamide;hydroiodide is CCN1CCCC1C/N=C(\NCCc1ccco1)NC1CCN(C(N)=O)CC1.I.

What is the InChIKey of 4-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxamide;hydroiodide?

The InChIKey is ZMYLSNMGDVTSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O2.HI/c1-2-25-11-3-5-17(25)15-23-20(22-10-7-18-6-4-14-28-18)24-16-8-12-26(13-9-16)19(21)27;/h4,6,14,16-17H,2-3,5,7-13,15H2,1H3,(H2,21,27)(H2,22,23,24);1H.

What are the key properties of 4-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxamide;hydroiodide?

4-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxamide;hydroiodide has a molecular weight of 518.44 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxamide;hydroiodide is sourced from PubChem (CID 110055015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).