2-[[N'-[(4-methoxyphenyl)methyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C24H31IN6O2 — CID 111842557

About 2-[[N'-[(4-methoxyphenyl)methyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-[(4-methoxyphenyl)methyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111842557) has the molecular formula C24H31IN6O2 and a molecular weight of 562.46 g/mol. Its IUPAC name is 2-[[N'-[(4-methoxyphenyl)methyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N'-[(4-methoxyphenyl)methyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 111842557
• Molecular Formula: C24H31IN6O2
• Molecular Weight: 562.46 g/mol
• Exact Mass: 562.16
• IUPAC Name: 2-[[N'-[(4-methoxyphenyl)methyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: COc1ccc(C/N=C(\NCC(=O)N(C)C)NCc2ccccc2Cn2cccn2)cc1.I
• InChI: InChI=1S/C24H30N6O2.HI/c1-29(2)23(31)17-27-24(25-15-19-9-11-22(32-3)12-10-19)26-16-20-7-4-5-8-21(20)18-30-14-6-13-28-30;/h4-14H,15-18H2,1-3H3,(H2,25,26,27);1H
• InChIKey: XWXIOXTUFSNJPV-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 83.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.46
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 2-[[N'-[(4-methoxyphenyl)methyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[N'-[(4-methoxyphenyl)methyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111842557) is 2-[[N'-[(4-methoxyphenyl)methyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[N'-[(4-methoxyphenyl)methyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[N'-[(4-methoxyphenyl)methyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is COc1ccc(C/N=C(\NCC(=O)N(C)C)NCc2ccccc2Cn2cccn2)cc1.I.

What is the InChIKey of 2-[[N'-[(4-methoxyphenyl)methyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is XWXIOXTUFSNJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2.HI/c1-29(2)23(31)17-27-24(25-15-19-9-11-22(32-3)12-10-19)26-16-20-7-4-5-8-21(20)18-30-14-6-13-28-30;/h4-14H,15-18H2,1-3H3,(H2,25,26,27);1H.

What are the key properties of 2-[[N'-[(4-methoxyphenyl)methyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[N'-[(4-methoxyphenyl)methyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 562.46 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N'-[(4-methoxyphenyl)methyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111842557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).