2-[2-chloro-4-[[4-(dimethylamino)phenyl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide

C23H21ClFN3O2 — CID 126383011

IUPAC2-[2-chloro-4-[[4-(dimethylamino)phenyl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
SMILESCN(C)c1ccc(/N=C/c2ccc(OCC(=O)Nc3ccccc3F)c(Cl)c2)cc1
InChIInChI=1S/C23H21ClFN3O2/c1-28(2)18-10-8-17(9-11-18)26-14-16-7-12-22(19(24)13-16)30-15-23(29)27-21-6-4-3-5-20(21)25/h3-14H,15H2,1-2H3,(H,27,29)/b26-14+
InChIKeyPCGGRRBJONWKJP-VULFUBBASA-N
MW425.89 g/mol
LogP5.31
Rot. Bonds7

About 2-[2-chloro-4-[[4-(dimethylamino)phenyl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide

2-[2-chloro-4-[[4-(dimethylamino)phenyl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126383011) has the molecular formula C23H21ClFN3O2 and a molecular weight of 425.89 g/mol. Its IUPAC name is 2-[2-chloro-4-[[4-(dimethylamino)phenyl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-chloro-4-[[4-(dimethylamino)phenyl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
PubChem CID126383011
Molecular FormulaC23H21ClFN3O2
Molecular Weight425.89 g/mol
Exact Mass425.13
IUPAC Name2-[2-chloro-4-[[4-(dimethylamino)phenyl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
SMILESCN(C)c1ccc(/N=C/c2ccc(OCC(=O)Nc3ccccc3F)c(Cl)c2)cc1
InChIInChI=1S/C23H21ClFN3O2/c1-28(2)18-10-8-17(9-11-18)26-14-16-7-12-22(19(24)13-16)30-15-23(29)27-21-6-4-3-5-20(21)25/h3-14H,15H2,1-2H3,(H,27,29)/b26-14+
InChIKeyPCGGRRBJONWKJP-VULFUBBASA-N
XLogP5.31
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.89
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-chloro-4-[(3,4-dichlorophenyl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126385014
2-[2-chloro-4-[(3,4-dimethylphenyl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126386697
2-[4-[(4-bromo-3-methylphenyl)iminomethyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide
CID 126387884
2-[2-chloro-4-[[4-(3-chlorophenoxy)phenyl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126392833
2-[2-chloro-4-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126384549
N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 124548764
N-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-cyanoacetamide
CID 3996851
2-[2-chloro-4-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126388835
4-bromo-N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126386661
N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(3-chlorophenoxy)acetamide
CID 124551297
N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-fluorobenzamide
CID 6067725
N-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methoxy-4-methylbenzamide
CID 3912492

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[[4-(dimethylamino)phenyl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[2-chloro-4-[[4-(dimethylamino)phenyl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide (CID 126383011) is 2-[2-chloro-4-[[4-(dimethylamino)phenyl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-chloro-4-[[4-(dimethylamino)phenyl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-chloro-4-[[4-(dimethylamino)phenyl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide is CN(C)c1ccc(/N=C/c2ccc(OCC(=O)Nc3ccccc3F)c(Cl)c2)cc1.
What is the InChIKey of 2-[2-chloro-4-[[4-(dimethylamino)phenyl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide?
The InChIKey is PCGGRRBJONWKJP-VULFUBBASA-N. The full InChI is InChI=1S/C23H21ClFN3O2/c1-28(2)18-10-8-17(9-11-18)26-14-16-7-12-22(19(24)13-16)30-15-23(29)27-21-6-4-3-5-20(21)25/h3-14H,15H2,1-2H3,(H,27,29)/b26-14+.
What are the key properties of 2-[2-chloro-4-[[4-(dimethylamino)phenyl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide?
2-[2-chloro-4-[[4-(dimethylamino)phenyl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 425.89 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[[4-(dimethylamino)phenyl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126383011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).