4-tert-butyl-N-[N-(4-chloro-2-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide

C26H32ClN5O — CID 46293355

About 4-tert-butyl-N-[N-(4-chloro-2-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide

4-tert-butyl-N-[N-(4-chloro-2-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide (PubChem CID 46293355) has the molecular formula C26H32ClN5O and a molecular weight of 466.03 g/mol. Its IUPAC name is 4-tert-butyl-N-[N-(4-chloro-2-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[N-(4-chloro-2-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
• PubChem CID: 46293355
• Molecular Formula: C26H32ClN5O
• Molecular Weight: 466.03 g/mol
• Exact Mass: 465.23
• IUPAC Name: 4-tert-butyl-N-[N-(4-chloro-2-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
• SMILES: Cc1cc(Cl)ccc1N/C(=N/Cc1c(C)nn(C)c1C)NC(=O)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C26H32ClN5O/c1-16-14-21(27)12-13-23(16)29-25(28-15-22-17(2)31-32(7)18(22)3)30-24(33)19-8-10-20(11-9-19)26(4,5)6/h8-14H,15H2,1-7H3,(H2,28,29,30,33)
• InChIKey: DNYNJDKOBZDMKS-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 71.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.03
LogP ≤ 5	5.69
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'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[N-(4-chloro-2-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?

The IUPAC name of 4-tert-butyl-N-[N-(4-chloro-2-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide (CID 46293355) is 4-tert-butyl-N-[N-(4-chloro-2-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[N-(4-chloro-2-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[N-(4-chloro-2-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide is Cc1cc(Cl)ccc1N/C(=N/Cc1c(C)nn(C)c1C)NC(=O)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 4-tert-butyl-N-[N-(4-chloro-2-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?

The InChIKey is DNYNJDKOBZDMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5O/c1-16-14-21(27)12-13-23(16)29-25(28-15-22-17(2)31-32(7)18(22)3)30-24(33)19-8-10-20(11-9-19)26(4,5)6/h8-14H,15H2,1-7H3,(H2,28,29,30,33).

What are the key properties of 4-tert-butyl-N-[N-(4-chloro-2-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?

4-tert-butyl-N-[N-(4-chloro-2-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide has a molecular weight of 466.03 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[N-(4-chloro-2-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide is sourced from PubChem (CID 46293355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).