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

C20H34IN5OS — CID 111666057

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

N-[2-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide (PubChem CID 111666057) has the molecular formula C20H34IN5OS and a molecular weight of 519.50 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
• PubChem CID: 111666057
• Molecular Formula: C20H34IN5OS
• Molecular Weight: 519.50 g/mol
• Exact Mass: 519.15
• IUPAC Name: N-[2-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
• SMILES: CCN/C(=N\CC1CCCN(C)C1c1cccs1)NCCNC(=O)C1CC1.I
• InChI: InChI=1S/C20H33N5OS.HI/c1-3-21-20(23-11-10-22-19(26)15-8-9-15)24-14-16-6-4-12-25(2)18(16)17-7-5-13-27-17;/h5,7,13,15-16,18H,3-4,6,8-12,14H2,1-2H3,(H,22,26)(H2,21,23,24);1H
• InChIKey: KYIGSPVPDKIVCB-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 68.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.50
LogP ≤ 5	2.83
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 N-[2-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?

The IUPAC name of N-[2-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide (CID 111666057) is N-[2-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide.

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

The canonical SMILES for N-[2-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide is CCN/C(=N\CC1CCCN(C)C1c1cccs1)NCCNC(=O)C1CC1.I.

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

The InChIKey is KYIGSPVPDKIVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5OS.HI/c1-3-21-20(23-11-10-22-19(26)15-8-9-15)24-14-16-6-4-12-25(2)18(16)17-7-5-13-27-17;/h5,7,13,15-16,18H,3-4,6,8-12,14H2,1-2H3,(H,22,26)(H2,21,23,24);1H.

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

N-[2-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide has a molecular weight of 519.50 g/mol, XLogP of 2.83, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide is sourced from PubChem (CID 111666057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).