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

C19H23N3O2 — CID 155325351

IUPACpyridin-3-ylmethyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
SMILESCCN(C)/C=N/c1ccc(C(=O)OCc2cccnc2)c(C)c1C
InChIInChI=1S/C19H23N3O2/c1-5-22(4)13-21-18-9-8-17(14(2)15(18)3)19(23)24-12-16-7-6-10-20-11-16/h6-11,13H,5,12H2,1-4H3/b21-13+
InChIKeyMYZCCAZKTPFUQH-FYJGNVAPSA-N
MW325.41 g/mol
LogP3.67
Rot. Bonds6

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

pyridin-3-ylmethyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate (PubChem CID 155325351) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is pyridin-3-ylmethyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
PubChem CID155325351
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Namepyridin-3-ylmethyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
SMILESCCN(C)/C=N/c1ccc(C(=O)OCc2cccnc2)c(C)c1C
InChIInChI=1S/C19H23N3O2/c1-5-22(4)13-21-18-9-8-17(14(2)15(18)3)19(23)24-12-16-7-6-10-20-11-16/h6-11,13H,5,12H2,1-4H3/b21-13+
InChIKeyMYZCCAZKTPFUQH-FYJGNVAPSA-N
XLogP3.67
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155325082
(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
(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
(2-fluorophenyl)methyl 3-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
CID 155325442
[(4-methylphenyl)-phenylmethyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155324946
[3-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2-fluoro-5-methylbenzoate
CID 155325110
(4-pyridin-2-ylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
CID 155324959
pyridin-3-ylmethyl 5-amino-2-(dimethylamino)benzoate
CID 61322383
[2-(trifluoromethyl)-4-pyridinyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
CID 155325248
[cyclopropyl-(4-methylphenyl)methyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155324950

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate?
The IUPAC name of pyridin-3-ylmethyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate (CID 155325351) is pyridin-3-ylmethyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate.
What is the SMILES notation for pyridin-3-ylmethyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate?
The canonical SMILES for pyridin-3-ylmethyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate is CCN(C)/C=N/c1ccc(C(=O)OCc2cccnc2)c(C)c1C.
What is the InChIKey of pyridin-3-ylmethyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate?
The InChIKey is MYZCCAZKTPFUQH-FYJGNVAPSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-5-22(4)13-21-18-9-8-17(14(2)15(18)3)19(23)24-12-16-7-6-10-20-11-16/h6-11,13H,5,12H2,1-4H3/b21-13+.
What are the key properties of pyridin-3-ylmethyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate?
pyridin-3-ylmethyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate has a molecular weight of 325.41 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate is sourced from PubChem (CID 155325351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).