N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]-3,4-dimethylbenzamide

C27H35N5O — CID 46292972

About N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]-3,4-dimethylbenzamide

N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]-3,4-dimethylbenzamide (PubChem CID 46292972) has the molecular formula C27H35N5O and a molecular weight of 445.61 g/mol. Its IUPAC name is N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]-3,4-dimethylbenzamide.

Molecular Properties

• Compound Name: N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]-3,4-dimethylbenzamide
• PubChem CID: 46292972
• Molecular Formula: C27H35N5O
• Molecular Weight: 445.61 g/mol
• Exact Mass: 445.28
• IUPAC Name: N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]-3,4-dimethylbenzamide
• SMILES: CCn1nc(C)c(C/N=C(\NC(=O)c2ccc(C)c(C)c2)Nc2ccc(C(C)C)cc2)c1C
• InChI: InChI=1S/C27H35N5O/c1-8-32-21(7)25(20(6)31-32)16-28-27(29-24-13-11-22(12-14-24)17(2)3)30-26(33)23-10-9-18(4)19(5)15-23/h9-15,17H,8,16H2,1-7H3,(H2,28,29,30,33)
• InChIKey: KJBBWYZGGHQZOW-UHFFFAOYSA-N
• XLogP: 5.66
• 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	5.66
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 N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]-3,4-dimethylbenzamide?

The IUPAC name of N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]-3,4-dimethylbenzamide (CID 46292972) is N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]-3,4-dimethylbenzamide.

What is the SMILES notation for N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]-3,4-dimethylbenzamide?

The canonical SMILES for N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]-3,4-dimethylbenzamide is CCn1nc(C)c(C/N=C(\NC(=O)c2ccc(C)c(C)c2)Nc2ccc(C(C)C)cc2)c1C.

What is the InChIKey of N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]-3,4-dimethylbenzamide?

The InChIKey is KJBBWYZGGHQZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O/c1-8-32-21(7)25(20(6)31-32)16-28-27(29-24-13-11-22(12-14-24)17(2)3)30-26(33)23-10-9-18(4)19(5)15-23/h9-15,17H,8,16H2,1-7H3,(H2,28,29,30,33).

What are the key properties of N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]-3,4-dimethylbenzamide?

N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]-3,4-dimethylbenzamide has a molecular weight of 445.61 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 46292972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).