1-[[3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide

C22H32IN5OS — CID 111766428

About 1-[[3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide

1-[[3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide (PubChem CID 111766428) has the molecular formula C22H32IN5OS and a molecular weight of 541.50 g/mol. Its IUPAC name is 1-[[3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: 1-[[3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
• PubChem CID: 111766428
• Molecular Formula: C22H32IN5OS
• Molecular Weight: 541.50 g/mol
• Exact Mass: 541.14
• IUPAC Name: 1-[[3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
• SMILES: C/N=C(\NCCc1cccs1)NCc1cccc(CN2CCCC(C(N)=O)C2)c1.I
• InChI: InChI=1S/C22H31N5OS.HI/c1-24-22(25-10-9-20-8-4-12-29-20)26-14-17-5-2-6-18(13-17)15-27-11-3-7-19(16-27)21(23)28;/h2,4-6,8,12-13,19H,3,7,9-11,14-16H2,1H3,(H2,23,28)(H2,24,25,26);1H
• InChIKey: DMCICLJANUZFCF-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 82.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.50
LogP ≤ 5	2.97
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 1-[[3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide?

The IUPAC name of 1-[[3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide (CID 111766428) is 1-[[3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide.

What is the SMILES notation for 1-[[3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide?

The canonical SMILES for 1-[[3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide is C/N=C(\NCCc1cccs1)NCc1cccc(CN2CCCC(C(N)=O)C2)c1.I.

What is the InChIKey of 1-[[3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide?

The InChIKey is DMCICLJANUZFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5OS.HI/c1-24-22(25-10-9-20-8-4-12-29-20)26-14-17-5-2-6-18(13-17)15-27-11-3-7-19(16-27)21(23)28;/h2,4-6,8,12-13,19H,3,7,9-11,14-16H2,1H3,(H2,23,28)(H2,24,25,26);1H.

What are the key properties of 1-[[3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide?

1-[[3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide has a molecular weight of 541.50 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide is sourced from PubChem (CID 111766428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).