4-tert-butyl-N-[N-(4-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide

C27H35N5O — CID 46293904

About 4-tert-butyl-N-[N-(4-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide

4-tert-butyl-N-[N-(4-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide (PubChem CID 46293904) has the molecular formula C27H35N5O and a molecular weight of 445.61 g/mol. Its IUPAC name is 4-tert-butyl-N-[N-(4-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[N-(4-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
• PubChem CID: 46293904
• Molecular Formula: C27H35N5O
• Molecular Weight: 445.61 g/mol
• Exact Mass: 445.28
• IUPAC Name: 4-tert-butyl-N-[N-(4-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
• SMILES: CCCn1cc(C/N=C(\NC(=O)c2ccc(C(C)(C)C)cc2)Nc2ccc(C)cc2)c(C)n1
• InChI: InChI=1S/C27H35N5O/c1-7-16-32-18-22(20(3)31-32)17-28-26(29-24-14-8-19(2)9-15-24)30-25(33)21-10-12-23(13-11-21)27(4,5)6/h8-15,18H,7,16-17H2,1-6H3,(H2,28,29,30,33)
• InChIKey: ZOJIBJHRIWHWTC-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 71.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.61
LogP ≤ 5	5.61
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-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?

The IUPAC name of 4-tert-butyl-N-[N-(4-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide (CID 46293904) is 4-tert-butyl-N-[N-(4-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide.

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

The canonical SMILES for 4-tert-butyl-N-[N-(4-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide is CCCn1cc(C/N=C(\NC(=O)c2ccc(C(C)(C)C)cc2)Nc2ccc(C)cc2)c(C)n1.

What is the InChIKey of 4-tert-butyl-N-[N-(4-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?

The InChIKey is ZOJIBJHRIWHWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O/c1-7-16-32-18-22(20(3)31-32)17-28-26(29-24-14-8-19(2)9-15-24)30-25(33)21-10-12-23(13-11-21)27(4,5)6/h8-15,18H,7,16-17H2,1-6H3,(H2,28,29,30,33).

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

4-tert-butyl-N-[N-(4-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide has a molecular weight of 445.61 g/mol, XLogP of 5.61, 6 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-methylphenyl)-N'-[(3-methyl-1-propylpyrazol-4-yl)methyl]carbamimidoyl]benzamide is sourced from PubChem (CID 46293904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).