2-bromo-N-[N-(2-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide

C24H28BrN5O2 — CID 46293162

IUPAC2-bromo-N-[N-(2-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
SMILESCCOc1ccccc1N/C(=N/Cc1c(C)nn(CC)c1C)NC(=O)c1ccccc1Br
InChIInChI=1S/C24H28BrN5O2/c1-5-30-17(4)19(16(3)29-30)15-26-24(27-21-13-9-10-14-22(21)32-6-2)28-23(31)18-11-7-8-12-20(18)25/h7-14H,5-6,15H2,1-4H3,(H2,26,27,28,31)
InChIKeyOMQYOOVTQJOCJP-UHFFFAOYSA-N
MW498.43 g/mol
LogP5.08
Rot. Bonds7

About 2-bromo-N-[N-(2-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide

2-bromo-N-[N-(2-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide (PubChem CID 46293162) has the molecular formula C24H28BrN5O2 and a molecular weight of 498.43 g/mol. Its IUPAC name is 2-bromo-N-[N-(2-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[N-(2-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
PubChem CID46293162
Molecular FormulaC24H28BrN5O2
Molecular Weight498.43 g/mol
Exact Mass497.14
IUPAC Name2-bromo-N-[N-(2-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
SMILESCCOc1ccccc1N/C(=N/Cc1c(C)nn(CC)c1C)NC(=O)c1ccccc1Br
InChIInChI=1S/C24H28BrN5O2/c1-5-30-17(4)19(16(3)29-30)15-26-24(27-21-13-9-10-14-22(21)32-6-2)28-23(31)18-11-7-8-12-20(18)25/h7-14H,5-6,15H2,1-4H3,(H2,26,27,28,31)
InChIKeyOMQYOOVTQJOCJP-UHFFFAOYSA-N
XLogP5.08
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.43
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[N-(2-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-2-methylbenzamide
CID 46293220
2-bromo-N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methylphenyl)carbamimidoyl]benzamide
CID 46293163
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxyphenyl)carbamimidoyl]-3,4-dimethoxybenzamide
CID 46292952
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxy-5-methylphenyl)carbamimidoyl]-2,3-dimethoxybenzamide
CID 46293103
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxyphenyl)carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 46292916
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-methylphenyl)carbamimidoyl]-2-methylbenzamide
CID 46293229
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(3-methylphenyl)carbamimidoyl]-2-methylbenzamide
CID 46293230
2-chloro-N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(3-methylphenyl)carbamimidoyl]benzamide
CID 46293180
N-[N-(2,3-dimethylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide
CID 46293260
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(3-fluorophenyl)carbamimidoyl]-2-fluorobenzamide
CID 46292995
N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(2-methoxyphenyl)carbamimidoyl]-4-methylbenzamide
CID 46294350
2-bromo-N-[N-(3-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293626

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[N-(2-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
The IUPAC name of 2-bromo-N-[N-(2-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide (CID 46293162) is 2-bromo-N-[N-(2-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide.
What is the SMILES notation for 2-bromo-N-[N-(2-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
The canonical SMILES for 2-bromo-N-[N-(2-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide is CCOc1ccccc1N/C(=N/Cc1c(C)nn(CC)c1C)NC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[N-(2-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
The InChIKey is OMQYOOVTQJOCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN5O2/c1-5-30-17(4)19(16(3)29-30)15-26-24(27-21-13-9-10-14-22(21)32-6-2)28-23(31)18-11-7-8-12-20(18)25/h7-14H,5-6,15H2,1-4H3,(H2,26,27,28,31).
What are the key properties of 2-bromo-N-[N-(2-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
2-bromo-N-[N-(2-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide has a molecular weight of 498.43 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[N-(2-ethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide is sourced from PubChem (CID 46293162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).