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

C22H24BrN5O — CID 46293626

IUPAC2-bromo-N-[N-(3-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
SMILESCc1cccc(N/C(=N/Cc2c(C)nn(C)c2C)NC(=O)c2ccccc2Br)c1
InChIInChI=1S/C22H24BrN5O/c1-14-8-7-9-17(12-14)25-22(24-13-19-15(2)27-28(4)16(19)3)26-21(29)18-10-5-6-11-20(18)23/h5-12H,13H2,1-4H3,(H2,24,25,26,29)
InChIKeyCZTQYNWSLHMDHR-UHFFFAOYSA-N
MW454.37 g/mol
LogP4.51
Rot. Bonds4

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

2-bromo-N-[N-(3-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide (PubChem CID 46293626) has the molecular formula C22H24BrN5O and a molecular weight of 454.37 g/mol. Its IUPAC name is 2-bromo-N-[N-(3-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[N-(3-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
PubChem CID46293626
Molecular FormulaC22H24BrN5O
Molecular Weight454.37 g/mol
Exact Mass453.12
IUPAC Name2-bromo-N-[N-(3-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
SMILESCc1cccc(N/C(=N/Cc2c(C)nn(C)c2C)NC(=O)c2ccccc2Br)c1
InChIInChI=1S/C22H24BrN5O/c1-14-8-7-9-17(12-14)25-22(24-13-19-15(2)27-28(4)16(19)3)26-21(29)18-10-5-6-11-20(18)23/h5-12H,13H2,1-4H3,(H2,24,25,26,29)
InChIKeyCZTQYNWSLHMDHR-UHFFFAOYSA-N
XLogP4.51
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-tert-butyl-N-[N-(3-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293340
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-(3-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 46293459
2-chloro-N-[N-(2,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293650
N-[N-(2,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-2-fluorobenzamide
CID 46293438
N-[N-(2-methoxy-5-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-2-methylbenzamide
CID 46293702
4-acetamido-N-[N-(3-fluorophenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293529
4-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293527
N-[N-(2,3-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-methylbenzamide
CID 46293498
4-acetamido-N-[N-(3-methylsulfanylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293526
2-bromo-N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methylphenyl)carbamimidoyl]benzamide
CID 46293163

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[N-(3-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
The IUPAC name of 2-bromo-N-[N-(3-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide (CID 46293626) is 2-bromo-N-[N-(3-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide.
What is the SMILES notation for 2-bromo-N-[N-(3-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
The canonical SMILES for 2-bromo-N-[N-(3-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide is Cc1cccc(N/C(=N/Cc2c(C)nn(C)c2C)NC(=O)c2ccccc2Br)c1.
What is the InChIKey of 2-bromo-N-[N-(3-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
The InChIKey is CZTQYNWSLHMDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN5O/c1-14-8-7-9-17(12-14)25-22(24-13-19-15(2)27-28(4)16(19)3)26-21(29)18-10-5-6-11-20(18)23/h5-12H,13H2,1-4H3,(H2,24,25,26,29).
What are the key properties of 2-bromo-N-[N-(3-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
2-bromo-N-[N-(3-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide has a molecular weight of 454.37 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[N-(3-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide is sourced from PubChem (CID 46293626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).