N-[4-amino-3-(2-methylbenzenecarboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide

C23H21F2N5O — CID 155134168

IUPACN-[4-amino-3-(2-methylbenzenecarboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide
SMILES[H]/N=C/c1c(NC)cc(F)c(C(=O)Nc2ccc(N)c(/C(=N/[H])c3ccccc3C)c2)c1F
InChIInChI=1S/C23H21F2N5O/c1-12-5-3-4-6-14(12)22(28)15-9-13(7-8-18(15)27)30-23(31)20-17(24)10-19(29-2)16(11-26)21(20)25/h3-11,26,28-29H,27H2,1-2H3,(H,30,31)/b26-11+,28-22+
InChIKeyQAJKFGWRLZBZHP-DXQNNDMSSA-N
MW421.45 g/mol
LogP4.56
Rot. Bonds6

About N-[4-amino-3-(2-methylbenzenecarboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide

N-[4-amino-3-(2-methylbenzenecarboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide (PubChem CID 155134168) has the molecular formula C23H21F2N5O and a molecular weight of 421.45 g/mol. Its IUPAC name is N-[4-amino-3-(2-methylbenzenecarboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide.

Molecular Properties

Compound NameN-[4-amino-3-(2-methylbenzenecarboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide
PubChem CID155134168
Molecular FormulaC23H21F2N5O
Molecular Weight421.45 g/mol
Exact Mass421.17
IUPAC NameN-[4-amino-3-(2-methylbenzenecarboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide
SMILES[H]/N=C/c1c(NC)cc(F)c(C(=O)Nc2ccc(N)c(/C(=N/[H])c3ccccc3C)c2)c1F
InChIInChI=1S/C23H21F2N5O/c1-12-5-3-4-6-14(12)22(28)15-9-13(7-8-18(15)27)30-23(31)20-17(24)10-19(29-2)16(11-26)21(20)25/h3-11,26,28-29H,27H2,1-2H3,(H,30,31)/b26-11+,28-22+
InChIKeyQAJKFGWRLZBZHP-DXQNNDMSSA-N
XLogP4.56
TPSA114.85 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-amino-3-(1,2-oxazole-3-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide
CID 155134241
N-[4-amino-3-(pyrimidine-4-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide
CID 155698783
N-[4-amino-3-(pyrrolidine-1-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide
CID 155135059
2-(2-methylbenzenecarboximidoyl)aniline
CID 130017935
N-(4-amino-3-methylphenyl)-3,4,5-trifluorobenzamide
CID 63183667
N-(4-amino-3-bromophenyl)-2,6-dimethylbenzamide
CID 107999939
2-amino-N-(4-fluoro-3-methylphenyl)-6-methylbenzamide
CID 55119448
N-(3-amino-4-bromophenyl)-2-fluoro-3-methylbenzamide
CID 81481979
3,4-diamino-N-[4-amino-3-(pyridine-4-carboximidoyl)phenyl]-2-methylbenzamide
CID 155134753
N-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenyl]-3-bromo-2-methoxy-6-methylbenzamide
CID 155482075
(6Z)-1-amino-N-[4-amino-3-(benzenecarboximidoyl)phenyl]-6-(aminomethylidene)-4-methylpyridine-3-carboxamide
CID 155134088
N-(4-amino-3-chlorophenyl)-2-fluoro-3-methylbenzamide
CID 82861951

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3-(2-methylbenzenecarboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide?
The IUPAC name of N-[4-amino-3-(2-methylbenzenecarboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide (CID 155134168) is N-[4-amino-3-(2-methylbenzenecarboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide.
What is the SMILES notation for N-[4-amino-3-(2-methylbenzenecarboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide?
The canonical SMILES for N-[4-amino-3-(2-methylbenzenecarboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide is [H]/N=C/c1c(NC)cc(F)c(C(=O)Nc2ccc(N)c(/C(=N/[H])c3ccccc3C)c2)c1F.
What is the InChIKey of N-[4-amino-3-(2-methylbenzenecarboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide?
The InChIKey is QAJKFGWRLZBZHP-DXQNNDMSSA-N. The full InChI is InChI=1S/C23H21F2N5O/c1-12-5-3-4-6-14(12)22(28)15-9-13(7-8-18(15)27)30-23(31)20-17(24)10-19(29-2)16(11-26)21(20)25/h3-11,26,28-29H,27H2,1-2H3,(H,30,31)/b26-11+,28-22+.
What are the key properties of N-[4-amino-3-(2-methylbenzenecarboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide?
N-[4-amino-3-(2-methylbenzenecarboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide has a molecular weight of 421.45 g/mol, XLogP of 4.56, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-3-(2-methylbenzenecarboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide is sourced from PubChem (CID 155134168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).