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

C22H35IN6O — CID 110036492

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

2-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110036492) has the molecular formula C22H35IN6O and a molecular weight of 526.47 g/mol. Its IUPAC name is 2-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110036492
• Molecular Formula: C22H35IN6O
• Molecular Weight: 526.47 g/mol
• Exact Mass: 526.19
• IUPAC Name: 2-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CCc1nn(C)c(CC)c1C/N=C(/NCCc1ccccc1)NCC(=O)N(C)C.I
• InChI: InChI=1S/C22H34N6O.HI/c1-6-19-18(20(7-2)28(5)26-19)15-24-22(25-16-21(29)27(3)4)23-14-13-17-11-9-8-10-12-17;/h8-12H,6-7,13-16H2,1-5H3,(H2,23,24,25);1H
• InChIKey: VDJHSJJDFSLGRJ-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 74.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.47
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
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 2-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110036492) is 2-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

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

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

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

The InChIKey is VDJHSJJDFSLGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O.HI/c1-6-19-18(20(7-2)28(5)26-19)15-24-22(25-16-21(29)27(3)4)23-14-13-17-11-9-8-10-12-17;/h8-12H,6-7,13-16H2,1-5H3,(H2,23,24,25);1H.

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

2-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 526.47 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110036492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).