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

C24H36IN5OS — CID 111666453

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

N-benzyl-3-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111666453) has the molecular formula C24H36IN5OS and a molecular weight of 569.56 g/mol. Its IUPAC name is N-benzyl-3-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

• Compound Name: N-benzyl-3-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
• PubChem CID: 111666453
• Molecular Formula: C24H36IN5OS
• Molecular Weight: 569.56 g/mol
• Exact Mass: 569.17
• IUPAC Name: N-benzyl-3-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
• SMILES: CCN/C(=N\CC1CCCN(C)C1c1cccs1)NCCC(=O)NCc1ccccc1.I
• InChI: InChI=1S/C24H35N5OS.HI/c1-3-25-24(26-14-13-22(30)27-17-19-9-5-4-6-10-19)28-18-20-11-7-15-29(2)23(20)21-12-8-16-31-21;/h4-6,8-10,12,16,20,23H,3,7,11,13-15,17-18H2,1-2H3,(H,27,30)(H2,25,26,28);1H
• InChIKey: BHDLOBUDCXBPBS-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 68.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.56
LogP ≤ 5	4.01
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 N-benzyl-3-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?

The IUPAC name of N-benzyl-3-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111666453) is N-benzyl-3-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide.

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

The canonical SMILES for N-benzyl-3-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide is CCN/C(=N\CC1CCCN(C)C1c1cccs1)NCCC(=O)NCc1ccccc1.I.

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

The InChIKey is BHDLOBUDCXBPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5OS.HI/c1-3-25-24(26-14-13-22(30)27-17-19-9-5-4-6-10-19)28-18-20-11-7-15-29(2)23(20)21-12-8-16-31-21;/h4-6,8-10,12,16,20,23H,3,7,11,13-15,17-18H2,1-2H3,(H,27,30)(H2,25,26,28);1H.

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

N-benzyl-3-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 569.56 g/mol, XLogP of 4.01, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111666453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).