methyl 3-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-methylbenzoate

C19H19NO5 — CID 126101193

IUPACmethyl 3-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-methylbenzoate
SMILESCCOc1cc2c(cc1/C=N/c1cccc(C(=O)OC)c1C)OCO2
InChIInChI=1S/C19H19NO5/c1-4-23-16-9-18-17(24-11-25-18)8-13(16)10-20-15-7-5-6-14(12(15)2)19(21)22-3/h5-10H,4,11H2,1-3H3/b20-10+
InChIKeyGINCYOSAVTVEDX-KEBDBYFISA-N
MW341.36 g/mol
LogP3.66
Rot. Bonds5

About methyl 3-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-methylbenzoate

methyl 3-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-methylbenzoate (PubChem CID 126101193) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is methyl 3-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-methylbenzoate
PubChem CID126101193
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Namemethyl 3-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-methylbenzoate
SMILESCCOc1cc2c(cc1/C=N/c1cccc(C(=O)OC)c1C)OCO2
InChIInChI=1S/C19H19NO5/c1-4-23-16-9-18-17(24-11-25-18)8-13(16)10-20-15-7-5-6-14(12(15)2)19(21)22-3/h5-10H,4,11H2,1-3H3/b20-10+
InChIKeyGINCYOSAVTVEDX-KEBDBYFISA-N
XLogP3.66
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 3-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-3-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]benzoic acid
CID 126106200
1-(6-ethoxy-1,3-benzodioxol-5-yl)-N-(2-methyl-4-nitrophenyl)methanimine
CID 126106659
1-(6-ethoxy-1,3-benzodioxol-5-yl)-N-naphthalen-2-ylmethanimine
CID 126111239
4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-N-phenylaniline
CID 126103096
N-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 4661039
1-(6-methoxy-1,3-benzodioxol-5-yl)-N-(2-methylphenyl)methanimine
CID 126101527
5-bromo-N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-methoxybenzamide
CID 126100905
N-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzodioxol-5-yl)methanimine
CID 126110552
N-(4-bromo-3-methylphenyl)-1-(6-ethoxy-1,3-benzodioxol-5-yl)methanimine
CID 126102016
1-(6-ethoxy-1,3-benzodioxol-5-yl)-N-(4-fluoro-3-methylphenyl)methanimine
CID 126111414
methyl 3-[(2-methoxy-4-morpholin-4-ylphenyl)methylideneamino]-2-methylbenzoate
CID 126245106
4-[[2-methoxy-6-[(3-methoxycarbonyl-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126194604

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-methylbenzoate?
The IUPAC name of methyl 3-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-methylbenzoate (CID 126101193) is methyl 3-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-methylbenzoate is CCOc1cc2c(cc1/C=N/c1cccc(C(=O)OC)c1C)OCO2.
What is the InChIKey of methyl 3-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-methylbenzoate?
The InChIKey is GINCYOSAVTVEDX-KEBDBYFISA-N. The full InChI is InChI=1S/C19H19NO5/c1-4-23-16-9-18-17(24-11-25-18)8-13(16)10-20-15-7-5-6-14(12(15)2)19(21)22-3/h5-10H,4,11H2,1-3H3/b20-10+.
What are the key properties of methyl 3-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-methylbenzoate?
methyl 3-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-methylbenzoate has a molecular weight of 341.36 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-methylbenzoate is sourced from PubChem (CID 126101193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).