N-[3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide

C19H25IN4O2S — CID 111259068

About N-[3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide

N-[3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide (PubChem CID 111259068) has the molecular formula C19H25IN4O2S and a molecular weight of 500.41 g/mol. Its IUPAC name is N-[3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
• PubChem CID: 111259068
• Molecular Formula: C19H25IN4O2S
• Molecular Weight: 500.41 g/mol
• Exact Mass: 500.07
• IUPAC Name: N-[3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
• SMILES: C/N=C(/NCc1cccc(NC(=O)C2CCCO2)c1)NCc1cccs1.I
• InChI: InChI=1S/C19H24N4O2S.HI/c1-20-19(22-13-16-7-4-10-26-16)21-12-14-5-2-6-15(11-14)23-18(24)17-8-3-9-25-17;/h2,4-7,10-11,17H,3,8-9,12-13H2,1H3,(H,23,24)(H2,20,21,22);1H
• InChIKey: RUQNAOUPFXFYCP-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 74.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.41
LogP ≤ 5	3.35
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-[3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?

The IUPAC name of N-[3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide (CID 111259068) is N-[3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide.

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

The canonical SMILES for N-[3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide is C/N=C(/NCc1cccc(NC(=O)C2CCCO2)c1)NCc1cccs1.I.

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

The InChIKey is RUQNAOUPFXFYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S.HI/c1-20-19(22-13-16-7-4-10-26-16)21-12-14-5-2-6-15(11-14)23-18(24)17-8-3-9-25-17;/h2,4-7,10-11,17H,3,8-9,12-13H2,1H3,(H,23,24)(H2,20,21,22);1H.

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

N-[3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide has a molecular weight of 500.41 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide is sourced from PubChem (CID 111259068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).