1-(4-methylphenyl)ethyl 4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate

C21H26N2O2 — CID 155324949

IUPAC1-(4-methylphenyl)ethyl 4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
SMILESCCN(C)/C=N/c1ccc(C(=O)OC(C)c2ccc(C)cc2)c(C)c1
InChIInChI=1S/C21H26N2O2/c1-6-23(5)14-22-19-11-12-20(16(3)13-19)21(24)25-17(4)18-9-7-15(2)8-10-18/h7-14,17H,6H2,1-5H3/b22-14+
InChIKeyOCAFMQOYRIMAKJ-HYARGMPZSA-N
MW338.45 g/mol
LogP4.83
Rot. Bonds6

About 1-(4-methylphenyl)ethyl 4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate

1-(4-methylphenyl)ethyl 4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate (PubChem CID 155324949) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-(4-methylphenyl)ethyl 4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate.

Molecular Properties

Compound Name1-(4-methylphenyl)ethyl 4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
PubChem CID155324949
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name1-(4-methylphenyl)ethyl 4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
SMILESCCN(C)/C=N/c1ccc(C(=O)OC(C)c2ccc(C)cc2)c(C)c1
InChIInChI=1S/C21H26N2O2/c1-6-23(5)14-22-19-11-12-20(16(3)13-19)21(24)25-17(4)18-9-7-15(2)8-10-18/h7-14,17H,6H2,1-5H3/b22-14+
InChIKeyOCAFMQOYRIMAKJ-HYARGMPZSA-N
XLogP4.83
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.83
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-methylphenyl)-phenylmethyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155324946
[cyclopropyl-(4-methylphenyl)methyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155324950
[4,4,4-trifluoro-1-(4-methylphenyl)butyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
CID 155324948
(4-methylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-3-fluoro-2-methylbenzoate
CID 155324885
N'-(2,5-dimethylphenyl)-N-ethyl-N-methylmethanimidamide
CID 66796149
(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
(3-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155325082
(5-methyl-2-pyridinyl)methyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate
CID 155325266
(2-fluoro-4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
CID 155325412
ethyl 2-chloro-4-(dimethylaminomethylideneamino)benzoate
CID 140840681
2-(4-methylphenyl)ethyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate
CID 155325267

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)ethyl 4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate?
The IUPAC name of 1-(4-methylphenyl)ethyl 4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate (CID 155324949) is 1-(4-methylphenyl)ethyl 4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate.
What is the SMILES notation for 1-(4-methylphenyl)ethyl 4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate?
The canonical SMILES for 1-(4-methylphenyl)ethyl 4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate is CCN(C)/C=N/c1ccc(C(=O)OC(C)c2ccc(C)cc2)c(C)c1.
What is the InChIKey of 1-(4-methylphenyl)ethyl 4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate?
The InChIKey is OCAFMQOYRIMAKJ-HYARGMPZSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-6-23(5)14-22-19-11-12-20(16(3)13-19)21(24)25-17(4)18-9-7-15(2)8-10-18/h7-14,17H,6H2,1-5H3/b22-14+.
What are the key properties of 1-(4-methylphenyl)ethyl 4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate?
1-(4-methylphenyl)ethyl 4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate has a molecular weight of 338.45 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)ethyl 4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate is sourced from PubChem (CID 155324949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).