(2,6-difluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate

C20H22F2N2O2 — CID 155324825

IUPAC(2,6-difluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
SMILESCCN(C)/C=N/c1cc(C)c(C(=O)OCc2c(F)cccc2F)cc1C
InChIInChI=1S/C20H22F2N2O2/c1-5-24(4)12-23-19-10-13(2)15(9-14(19)3)20(25)26-11-16-17(21)7-6-8-18(16)22/h6-10,12H,5,11H2,1-4H3/b23-12+
InChIKeyLBJAMTPUHXEYDO-FSJBWODESA-N
MW360.40 g/mol
LogP4.55
Rot. Bonds6

About (2,6-difluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate

(2,6-difluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate (PubChem CID 155324825) has the molecular formula C20H22F2N2O2 and a molecular weight of 360.40 g/mol. Its IUPAC name is (2,6-difluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate.

Molecular Properties

Compound Name(2,6-difluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
PubChem CID155324825
Molecular FormulaC20H22F2N2O2
Molecular Weight360.40 g/mol
Exact Mass360.16
IUPAC Name(2,6-difluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
SMILESCCN(C)/C=N/c1cc(C)c(C(=O)OCc2c(F)cccc2F)cc1C
InChIInChI=1S/C20H22F2N2O2/c1-5-24(4)12-23-19-10-13(2)15(9-14(19)3)20(25)26-11-16-17(21)7-6-8-18(16)22/h6-10,12H,5,11H2,1-4H3/b23-12+
InChIKeyLBJAMTPUHXEYDO-FSJBWODESA-N
XLogP4.55
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 54.55
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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Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate?
The IUPAC name of (2,6-difluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate (CID 155324825) is (2,6-difluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate.
What is the SMILES notation for (2,6-difluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate?
The canonical SMILES for (2,6-difluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate is CCN(C)/C=N/c1cc(C)c(C(=O)OCc2c(F)cccc2F)cc1C.
What is the InChIKey of (2,6-difluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate?
The InChIKey is LBJAMTPUHXEYDO-FSJBWODESA-N. The full InChI is InChI=1S/C20H22F2N2O2/c1-5-24(4)12-23-19-10-13(2)15(9-14(19)3)20(25)26-11-16-17(21)7-6-8-18(16)22/h6-10,12H,5,11H2,1-4H3/b23-12+.
What are the key properties of (2,6-difluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate?
(2,6-difluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate has a molecular weight of 360.40 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate is sourced from PubChem (CID 155324825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).