N-[N-(2,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-2-fluorobenzamide

C23H26FN5O — CID 46293438

IUPACN-[N-(2,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-2-fluorobenzamide
SMILESCc1ccc(C)c(N/C(=N/Cc2c(C)nn(C)c2C)NC(=O)c2ccccc2F)c1
InChIInChI=1S/C23H26FN5O/c1-14-10-11-15(2)21(12-14)26-23(25-13-19-16(3)28-29(5)17(19)4)27-22(30)18-8-6-7-9-20(18)24/h6-12H,13H2,1-5H3,(H2,25,26,27,30)
InChIKeyYDIXNLFDANWGKL-UHFFFAOYSA-N
MW407.49 g/mol
LogP4.19
Rot. Bonds4

About N-[N-(2,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-2-fluorobenzamide

N-[N-(2,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-2-fluorobenzamide (PubChem CID 46293438) has the molecular formula C23H26FN5O and a molecular weight of 407.49 g/mol. Its IUPAC name is N-[N-(2,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[N-(2,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-2-fluorobenzamide
PubChem CID46293438
Molecular FormulaC23H26FN5O
Molecular Weight407.49 g/mol
Exact Mass407.21
IUPAC NameN-[N-(2,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-2-fluorobenzamide
SMILESCc1ccc(C)c(N/C(=N/Cc2c(C)nn(C)c2C)NC(=O)c2ccccc2F)c1
InChIInChI=1S/C23H26FN5O/c1-14-10-11-15(2)21(12-14)26-23(25-13-19-16(3)28-29(5)17(19)4)27-22(30)18-8-6-7-9-20(18)24/h6-12H,13H2,1-5H3,(H2,25,26,27,30)
InChIKeyYDIXNLFDANWGKL-UHFFFAOYSA-N
XLogP4.19
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.19
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

2-chloro-N-[N-(2,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293650
N-[N-(2-methoxy-5-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-2-methylbenzamide
CID 46293702
N-[N-(2,4-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4-difluorobenzamide
CID 46293558
N-[N-(2,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4-diethoxybenzamide
CID 46293541
2-bromo-N-[N-(3-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293626
N-[N-(2,3-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-methylbenzamide
CID 46293498
3-chloro-N-[N-(2,4-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293365
N-[N-(2-ethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,5-dimethylbenzamide
CID 46293581
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(3-fluorophenyl)carbamimidoyl]-2-fluorobenzamide
CID 46292995
3,4,5-trimethoxy-N-[N-(2-methoxy-5-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293745
2-bromo-N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methylphenyl)carbamimidoyl]benzamide
CID 46293163
3,4-dimethoxy-N-[N-(2-methoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293395

Frequently Asked Questions

What is the IUPAC name of N-[N-(2,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-2-fluorobenzamide?
The IUPAC name of N-[N-(2,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-2-fluorobenzamide (CID 46293438) is N-[N-(2,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-2-fluorobenzamide.
What is the SMILES notation for N-[N-(2,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-2-fluorobenzamide?
The canonical SMILES for N-[N-(2,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-2-fluorobenzamide is Cc1ccc(C)c(N/C(=N/Cc2c(C)nn(C)c2C)NC(=O)c2ccccc2F)c1.
What is the InChIKey of N-[N-(2,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-2-fluorobenzamide?
The InChIKey is YDIXNLFDANWGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O/c1-14-10-11-15(2)21(12-14)26-23(25-13-19-16(3)28-29(5)17(19)4)27-22(30)18-8-6-7-9-20(18)24/h6-12H,13H2,1-5H3,(H2,25,26,27,30).
What are the key properties of N-[N-(2,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-2-fluorobenzamide?
N-[N-(2,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-2-fluorobenzamide has a molecular weight of 407.49 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(2,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-2-fluorobenzamide is sourced from PubChem (CID 46293438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).