2-[[N'-benzyl-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C22H25FN6O — CID 110036943

IUPAC2-[[N'-benzyl-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccccc1)NCc1ccn(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H25FN6O/c1-28(2)21(30)16-26-22(24-14-17-6-4-3-5-7-17)25-15-19-12-13-29(27-19)20-10-8-18(23)9-11-20/h3-13H,14-16H2,1-2H3,(H2,24,25,26)
InChIKeyHUTUYHHXGLUSKJ-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.34
Rot. Bonds7

About 2-[[N'-benzyl-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N'-benzyl-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 110036943) has the molecular formula C22H25FN6O and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-[[N'-benzyl-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N'-benzyl-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID110036943
Molecular FormulaC22H25FN6O
Molecular Weight408.48 g/mol
Exact Mass408.21
IUPAC Name2-[[N'-benzyl-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccccc1)NCc1ccn(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H25FN6O/c1-28(2)21(30)16-26-22(24-14-17-6-4-3-5-7-17)25-15-19-12-13-29(27-19)20-10-8-18(23)9-11-20/h3-13H,14-16H2,1-2H3,(H2,24,25,26)
InChIKeyHUTUYHHXGLUSKJ-UHFFFAOYSA-N
XLogP2.34
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.34
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

N,N-dimethyl-2-[[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide
CID 119133044
2-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111363931
2-[[N'-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035530
2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111233480
2-[[N'-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111753588
2-[[N-benzyl-N'-[(3-fluoro-5-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035128
2-[[N'-benzyl-N-[2-(4-fluoro-2-methylphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044924
methyl 4-[[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]methyl]benzoate
CID 111162427
2-[[N'-benzyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111366149
2-[(N'-benzyl-N-tert-butylcarbamimidoyl)amino]-N,N-dimethylacetamide
CID 110966560
methyl 4-[[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111162426
2-[[N'-benzyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364679

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-benzyl-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N'-benzyl-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 110036943) is 2-[[N'-benzyl-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N'-benzyl-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N'-benzyl-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is CN(C)C(=O)CN/C(=N\Cc1ccccc1)NCc1ccn(-c2ccc(F)cc2)n1.
What is the InChIKey of 2-[[N'-benzyl-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is HUTUYHHXGLUSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O/c1-28(2)21(30)16-26-22(24-14-17-6-4-3-5-7-17)25-15-19-12-13-29(27-19)20-10-8-18(23)9-11-20/h3-13H,14-16H2,1-2H3,(H2,24,25,26).
What are the key properties of 2-[[N'-benzyl-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N'-benzyl-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 408.48 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-benzyl-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110036943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).