4-O-[1-(N-ethyl-3-methylanilino)ethyl] 1-O-methyl benzene-1,4-dicarboxylate

C20H23NO4 — CID 70633161

IUPAC4-O-[1-(N-ethyl-3-methylanilino)ethyl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCCN(c1cccc(C)c1)C(C)OC(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C20H23NO4/c1-5-21(18-8-6-7-14(2)13-18)15(3)25-20(23)17-11-9-16(10-12-17)19(22)24-4/h6-13,15H,5H2,1-4H3
InChIKeyVTLZYPYAABNVIR-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.81
Rot. Bonds6

About 4-O-[1-(N-ethyl-3-methylanilino)ethyl] 1-O-methyl benzene-1,4-dicarboxylate

4-O-[1-(N-ethyl-3-methylanilino)ethyl] 1-O-methyl benzene-1,4-dicarboxylate (PubChem CID 70633161) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-O-[1-(N-ethyl-3-methylanilino)ethyl] 1-O-methyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[1-(N-ethyl-3-methylanilino)ethyl] 1-O-methyl benzene-1,4-dicarboxylate
PubChem CID70633161
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name4-O-[1-(N-ethyl-3-methylanilino)ethyl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCCN(c1cccc(C)c1)C(C)OC(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C20H23NO4/c1-5-21(18-8-6-7-14(2)13-18)15(3)25-20(23)17-11-9-16(10-12-17)19(22)24-4/h6-13,15H,5H2,1-4H3
InChIKeyVTLZYPYAABNVIR-UHFFFAOYSA-N
XLogP3.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-[1-(N-ethyl-3-methylanilino)ethyl] 1-O-methyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[1-(N-ethyl-3-methylanilino)ethyl] 1-O-methyl benzene-1,4-dicarboxylate (CID 70633161) is 4-O-[1-(N-ethyl-3-methylanilino)ethyl] 1-O-methyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[1-(N-ethyl-3-methylanilino)ethyl] 1-O-methyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[1-(N-ethyl-3-methylanilino)ethyl] 1-O-methyl benzene-1,4-dicarboxylate is CCN(c1cccc(C)c1)C(C)OC(=O)c1ccc(C(=O)OC)cc1.
What is the InChIKey of 4-O-[1-(N-ethyl-3-methylanilino)ethyl] 1-O-methyl benzene-1,4-dicarboxylate?
The InChIKey is VTLZYPYAABNVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-5-21(18-8-6-7-14(2)13-18)15(3)25-20(23)17-11-9-16(10-12-17)19(22)24-4/h6-13,15H,5H2,1-4H3.
What are the key properties of 4-O-[1-(N-ethyl-3-methylanilino)ethyl] 1-O-methyl benzene-1,4-dicarboxylate?
4-O-[1-(N-ethyl-3-methylanilino)ethyl] 1-O-methyl benzene-1,4-dicarboxylate has a molecular weight of 341.41 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[1-(N-ethyl-3-methylanilino)ethyl] 1-O-methyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 70633161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).