ethyl 4-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]butanoate;hydroiodide

C20H35IN4O2S — CID 111666797

About ethyl 4-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]butanoate;hydroiodide

ethyl 4-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]butanoate;hydroiodide (PubChem CID 111666797) has the molecular formula C20H35IN4O2S and a molecular weight of 522.50 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]butanoate;hydroiodide.

Molecular Properties

• Compound Name: ethyl 4-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]butanoate;hydroiodide
• PubChem CID: 111666797
• Molecular Formula: C20H35IN4O2S
• Molecular Weight: 522.50 g/mol
• Exact Mass: 522.15
• IUPAC Name: ethyl 4-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]butanoate;hydroiodide
• SMILES: CCN/C(=N\CC1CCCN(C)C1c1cccs1)NCCCC(=O)OCC.I
• InChI: InChI=1S/C20H34N4O2S.HI/c1-4-21-20(22-12-6-11-18(25)26-5-2)23-15-16-9-7-13-24(3)19(16)17-10-8-14-27-17;/h8,10,14,16,19H,4-7,9,11-13,15H2,1-3H3,(H2,21,22,23);1H
• InChIKey: LZKQYFJBWQBRAH-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.50
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
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 ethyl 4-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]butanoate;hydroiodide?

The IUPAC name of ethyl 4-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]butanoate;hydroiodide (CID 111666797) is ethyl 4-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]butanoate;hydroiodide.

What is the SMILES notation for ethyl 4-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]butanoate;hydroiodide?

The canonical SMILES for ethyl 4-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]butanoate;hydroiodide is CCN/C(=N\CC1CCCN(C)C1c1cccs1)NCCCC(=O)OCC.I.

What is the InChIKey of ethyl 4-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]butanoate;hydroiodide?

The InChIKey is LZKQYFJBWQBRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2S.HI/c1-4-21-20(22-12-6-11-18(25)26-5-2)23-15-16-9-7-13-24(3)19(16)17-10-8-14-27-17;/h8,10,14,16,19H,4-7,9,11-13,15H2,1-3H3,(H2,21,22,23);1H.

What are the key properties of ethyl 4-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]butanoate;hydroiodide?

ethyl 4-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]butanoate;hydroiodide has a molecular weight of 522.50 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]butanoate;hydroiodide is sourced from PubChem (CID 111666797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).