2-[[N'-[(2-methoxy-4-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C18H29IN4O2 — CID 110046474

About 2-[[N'-[(2-methoxy-4-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-[(2-methoxy-4-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110046474) has the molecular formula C18H29IN4O2 and a molecular weight of 460.36 g/mol. Its IUPAC name is 2-[[N'-[(2-methoxy-4-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N'-[(2-methoxy-4-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110046474
• Molecular Formula: C18H29IN4O2
• Molecular Weight: 460.36 g/mol
• Exact Mass: 460.13
• IUPAC Name: 2-[[N'-[(2-methoxy-4-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: C=C(C)CN/C(=N\Cc1ccc(C)cc1OC)NCC(=O)N(C)C.I
• InChI: InChI=1S/C18H28N4O2.HI/c1-13(2)10-19-18(21-12-17(23)22(4)5)20-11-15-8-7-14(3)9-16(15)24-6;/h7-9H,1,10-12H2,2-6H3,(H2,19,20,21);1H
• InChIKey: PYLKASZXVIRYJA-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.36
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(2-methoxy-4-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[N'-[(2-methoxy-4-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110046474) is 2-[[N'-[(2-methoxy-4-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[N'-[(2-methoxy-4-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[N'-[(2-methoxy-4-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is C=C(C)CN/C(=N\Cc1ccc(C)cc1OC)NCC(=O)N(C)C.I.

What is the InChIKey of 2-[[N'-[(2-methoxy-4-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is PYLKASZXVIRYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2.HI/c1-13(2)10-19-18(21-12-17(23)22(4)5)20-11-15-8-7-14(3)9-16(15)24-6;/h7-9H,1,10-12H2,2-6H3,(H2,19,20,21);1H.

What are the key properties of 2-[[N'-[(2-methoxy-4-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[N'-[(2-methoxy-4-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 460.36 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N'-[(2-methoxy-4-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110046474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).