(2-fluoro-4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate

C20H22ClFN2O2 — CID 155325412

IUPAC(2-fluoro-4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
SMILESCCN(C)/C=N/c1cc(C)c(C(=O)OCc2ccc(C)cc2F)cc1Cl
InChIInChI=1S/C20H22ClFN2O2/c1-5-24(4)12-23-19-9-14(3)16(10-17(19)21)20(25)26-11-15-7-6-13(2)8-18(15)22/h6-10,12H,5,11H2,1-4H3/b23-12+
InChIKeyUSQKHBLFGVLTPH-FSJBWODESA-N
MW376.86 g/mol
LogP5.06
Rot. Bonds6

About (2-fluoro-4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate

(2-fluoro-4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate (PubChem CID 155325412) has the molecular formula C20H22ClFN2O2 and a molecular weight of 376.86 g/mol. Its IUPAC name is (2-fluoro-4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate.

Molecular Properties

Compound Name(2-fluoro-4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
PubChem CID155325412
Molecular FormulaC20H22ClFN2O2
Molecular Weight376.86 g/mol
Exact Mass376.14
IUPAC Name(2-fluoro-4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
SMILESCCN(C)/C=N/c1cc(C)c(C(=O)OCc2ccc(C)cc2F)cc1Cl
InChIInChI=1S/C20H22ClFN2O2/c1-5-24(4)12-23-19-9-14(3)16(10-17(19)21)20(25)26-11-15-7-6-13(2)8-18(15)22/h6-10,12H,5,11H2,1-4H3/b23-12+
InChIKeyUSQKHBLFGVLTPH-FSJBWODESA-N
XLogP5.06
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.86
LogP ≤ 55.06
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

(4-chloro-2-methylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
CID 155325371
[2-fluoro-4-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2-methyl-5-(trifluoromethyl)benzoate
CID 155324993
2-trimethylsilylethyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
CID 174021379
[2-(trifluoromethyl)-4-pyridinyl]methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
CID 155324797
(4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methoxybenzoate
CID 155325203
(4,5-difluoro-2-methoxyphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
CID 155324766
[4-(1-cyanocyclopropyl)phenyl]methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
CID 155324795
(2-fluorophenyl)methyl 3-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
CID 155325442
[2-fluoro-4-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-3-methyl-2-(trifluoromethyl)benzoate
CID 155325281
N'-[2-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 135362957
N'-[2-chloro-4-(2-fluoro-5-methylanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 146197712
(5-methyl-2-pyridinyl)methyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate
CID 155325266

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate?
The IUPAC name of (2-fluoro-4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate (CID 155325412) is (2-fluoro-4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate.
What is the SMILES notation for (2-fluoro-4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate?
The canonical SMILES for (2-fluoro-4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate is CCN(C)/C=N/c1cc(C)c(C(=O)OCc2ccc(C)cc2F)cc1Cl.
What is the InChIKey of (2-fluoro-4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate?
The InChIKey is USQKHBLFGVLTPH-FSJBWODESA-N. The full InChI is InChI=1S/C20H22ClFN2O2/c1-5-24(4)12-23-19-9-14(3)16(10-17(19)21)20(25)26-11-15-7-6-13(2)8-18(15)22/h6-10,12H,5,11H2,1-4H3/b23-12+.
What are the key properties of (2-fluoro-4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate?
(2-fluoro-4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate has a molecular weight of 376.86 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate is sourced from PubChem (CID 155325412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).