1-[(2-cyanoacetyl)amino]-2-[[2-fluoro-4-(2-propan-2-ylphenyl)phenyl]methyl]guanidine

C20H22FN5O — CID 91182424

IUPAC1-[(2-cyanoacetyl)amino]-2-[[2-fluoro-4-(2-propan-2-ylphenyl)phenyl]methyl]guanidine
SMILESCC(C)c1ccccc1-c1ccc(C/N=C(\N)NNC(=O)CC#N)c(F)c1
InChIInChI=1S/C20H22FN5O/c1-13(2)16-5-3-4-6-17(16)14-7-8-15(18(21)11-14)12-24-20(23)26-25-19(27)9-10-22/h3-8,11,13H,9,12H2,1-2H3,(H,25,27)(H3,23,24,26)
InChIKeyADLIJEVIMQISOO-UHFFFAOYSA-N
MW367.43 g/mol
LogP2.97
Rot. Bonds5

About 1-[(2-cyanoacetyl)amino]-2-[[2-fluoro-4-(2-propan-2-ylphenyl)phenyl]methyl]guanidine

1-[(2-cyanoacetyl)amino]-2-[[2-fluoro-4-(2-propan-2-ylphenyl)phenyl]methyl]guanidine (PubChem CID 91182424) has the molecular formula C20H22FN5O and a molecular weight of 367.43 g/mol. Its IUPAC name is 1-[(2-cyanoacetyl)amino]-2-[[2-fluoro-4-(2-propan-2-ylphenyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(2-cyanoacetyl)amino]-2-[[2-fluoro-4-(2-propan-2-ylphenyl)phenyl]methyl]guanidine
PubChem CID91182424
Molecular FormulaC20H22FN5O
Molecular Weight367.43 g/mol
Exact Mass367.18
IUPAC Name1-[(2-cyanoacetyl)amino]-2-[[2-fluoro-4-(2-propan-2-ylphenyl)phenyl]methyl]guanidine
SMILESCC(C)c1ccccc1-c1ccc(C/N=C(\N)NNC(=O)CC#N)c(F)c1
InChIInChI=1S/C20H22FN5O/c1-13(2)16-5-3-4-6-17(16)14-7-8-15(18(21)11-14)12-24-20(23)26-25-19(27)9-10-22/h3-8,11,13H,9,12H2,1-2H3,(H,25,27)(H3,23,24,26)
InChIKeyADLIJEVIMQISOO-UHFFFAOYSA-N
XLogP2.97
TPSA103.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]methyl]-1-(2,2-dimethylpropanoylamino)guanidine
CID 91141826
2-[(4-cyano-2-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111803275
2-[[2-(4-chlorophenyl)phenyl]methyl]-1-propan-2-ylguanidine
CID 111097033
N-methyl-3-(2-propan-2-ylphenyl)benzamide
CID 142590167
2-cyano-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 3634082
2-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]acetamide
CID 90834419
1-[4-(2-chlorophenyl)-2-fluorophenyl]-N-methylmethanamine
CID 54911260
2-cyano-N-[2-[4-methoxy-2-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]ethyl]acetamide
CID 20984190
4-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-fluorobenzamide
CID 81375322
2-fluoro-4-(2-fluorophenyl)benzamide
CID 46312270
2-methyl-4-(2-propan-2-ylphenyl)phenol
CID 22438316
1,1,1-trifluoro-N-[3-(2-propan-2-ylphenyl)phenyl]methanesulfonamide
CID 142590107

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyanoacetyl)amino]-2-[[2-fluoro-4-(2-propan-2-ylphenyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[(2-cyanoacetyl)amino]-2-[[2-fluoro-4-(2-propan-2-ylphenyl)phenyl]methyl]guanidine (CID 91182424) is 1-[(2-cyanoacetyl)amino]-2-[[2-fluoro-4-(2-propan-2-ylphenyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(2-cyanoacetyl)amino]-2-[[2-fluoro-4-(2-propan-2-ylphenyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[(2-cyanoacetyl)amino]-2-[[2-fluoro-4-(2-propan-2-ylphenyl)phenyl]methyl]guanidine is CC(C)c1ccccc1-c1ccc(C/N=C(\N)NNC(=O)CC#N)c(F)c1.
What is the InChIKey of 1-[(2-cyanoacetyl)amino]-2-[[2-fluoro-4-(2-propan-2-ylphenyl)phenyl]methyl]guanidine?
The InChIKey is ADLIJEVIMQISOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O/c1-13(2)16-5-3-4-6-17(16)14-7-8-15(18(21)11-14)12-24-20(23)26-25-19(27)9-10-22/h3-8,11,13H,9,12H2,1-2H3,(H,25,27)(H3,23,24,26).
What are the key properties of 1-[(2-cyanoacetyl)amino]-2-[[2-fluoro-4-(2-propan-2-ylphenyl)phenyl]methyl]guanidine?
1-[(2-cyanoacetyl)amino]-2-[[2-fluoro-4-(2-propan-2-ylphenyl)phenyl]methyl]guanidine has a molecular weight of 367.43 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyanoacetyl)amino]-2-[[2-fluoro-4-(2-propan-2-ylphenyl)phenyl]methyl]guanidine is sourced from PubChem (CID 91182424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).