(3-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate

C20H23FN2O2 — CID 155325082

IUPAC(3-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
SMILESCCN(C)/C=N/c1ccc(C(=O)OCc2cccc(F)c2)c(C)c1C
InChIInChI=1S/C20H23FN2O2/c1-5-23(4)13-22-19-10-9-18(14(2)15(19)3)20(24)25-12-16-7-6-8-17(21)11-16/h6-11,13H,5,12H2,1-4H3/b22-13+
InChIKeyNAIOKGWNDHMXPQ-LPYMAVHISA-N
MW342.41 g/mol
LogP4.41
Rot. Bonds6

About (3-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate

(3-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate (PubChem CID 155325082) has the molecular formula C20H23FN2O2 and a molecular weight of 342.41 g/mol. Its IUPAC name is (3-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
PubChem CID155325082
Molecular FormulaC20H23FN2O2
Molecular Weight342.41 g/mol
Exact Mass342.17
IUPAC Name(3-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
SMILESCCN(C)/C=N/c1ccc(C(=O)OCc2cccc(F)c2)c(C)c1C
InChIInChI=1S/C20H23FN2O2/c1-5-23(4)13-22-19-10-9-18(14(2)15(19)3)20(24)25-12-16-7-6-8-17(21)11-16/h6-11,13H,5,12H2,1-4H3/b22-13+
InChIKeyNAIOKGWNDHMXPQ-LPYMAVHISA-N
XLogP4.41
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(3-fluoro-4-methylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155325393
(2,4,6-trifluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155325447
pyridin-3-ylmethyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155325351
(4-methylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-3-fluoro-2-methylbenzoate
CID 155324885
[2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155324837
[3-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2-fluoro-5-methylbenzoate
CID 155325110
(3-methylphenyl)methyl 5-chloro-3-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
CID 178171831
(2-fluorophenyl)methyl 3-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
CID 155325442
(3,3-difluorocyclobutyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155325229
N-ethyl-N'-[5-fluoro-3-[(3-fluorophenyl)methyl]-2-methylphenyl]-N-methylmethanimidamide
CID 154647678
[2-fluoro-4-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-3-methyl-2-(trifluoromethyl)benzoate
CID 155325281
[(4-methylphenyl)-phenylmethyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155324946

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate?
The IUPAC name of (3-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate (CID 155325082) is (3-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate.
What is the SMILES notation for (3-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate?
The canonical SMILES for (3-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate is CCN(C)/C=N/c1ccc(C(=O)OCc2cccc(F)c2)c(C)c1C.
What is the InChIKey of (3-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate?
The InChIKey is NAIOKGWNDHMXPQ-LPYMAVHISA-N. The full InChI is InChI=1S/C20H23FN2O2/c1-5-23(4)13-22-19-10-9-18(14(2)15(19)3)20(24)25-12-16-7-6-8-17(21)11-16/h6-11,13H,5,12H2,1-4H3/b22-13+.
What are the key properties of (3-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate?
(3-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate has a molecular weight of 342.41 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate is sourced from PubChem (CID 155325082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).