2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C21H33IN6O2 — CID 110036210

About 2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110036210) has the molecular formula C21H33IN6O2 and a molecular weight of 528.44 g/mol. Its IUPAC name is 2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110036210
• Molecular Formula: C21H33IN6O2
• Molecular Weight: 528.44 g/mol
• Exact Mass: 528.17
• IUPAC Name: 2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CCc1nn(C)c(OC)c1C/N=C(/NCCc1ccccc1)NCC(=O)N(C)C.I
• InChI: InChI=1S/C21H32N6O2.HI/c1-6-18-17(20(29-5)27(4)25-18)14-23-21(24-15-19(28)26(2)3)22-13-12-16-10-8-7-9-11-16;/h7-11H,6,12-15H2,1-5H3,(H2,22,23,24);1H
• InChIKey: VVXHKYFWQDQAMY-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 83.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.44
LogP ≤ 5	1.98
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'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110036210) is 2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CCc1nn(C)c(OC)c1C/N=C(/NCCc1ccccc1)NCC(=O)N(C)C.I.

What is the InChIKey of 2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is VVXHKYFWQDQAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O2.HI/c1-6-18-17(20(29-5)27(4)25-18)14-23-21(24-15-19(28)26(2)3)22-13-12-16-10-8-7-9-11-16;/h7-11H,6,12-15H2,1-5H3,(H2,22,23,24);1H.

What are the key properties of 2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 528.44 g/mol, XLogP of 1.98, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N'-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110036210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).