ethyl 5-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-3-methyl-1,2-oxazole-4-carboxylate

C21H28N2O7 — CID 67530941

IUPACethyl 5-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-3-methyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)CN(Cc1ccc(OC)cc1OC)Cc1onc(C)c1C(=O)OCC
InChIInChI=1S/C21H28N2O7/c1-6-28-19(24)13-23(11-15-8-9-16(26-4)10-17(15)27-5)12-18-20(14(3)22-30-18)21(25)29-7-2/h8-10H,6-7,11-13H2,1-5H3
InChIKeyIZVCXUNXWVWZPE-UHFFFAOYSA-N
MW420.46 g/mol
LogP2.74
Rot. Bonds11

About ethyl 5-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-3-methyl-1,2-oxazole-4-carboxylate

ethyl 5-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-3-methyl-1,2-oxazole-4-carboxylate (PubChem CID 67530941) has the molecular formula C21H28N2O7 and a molecular weight of 420.46 g/mol. Its IUPAC name is ethyl 5-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-3-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-3-methyl-1,2-oxazole-4-carboxylate
PubChem CID67530941
Molecular FormulaC21H28N2O7
Molecular Weight420.46 g/mol
Exact Mass420.19
IUPAC Nameethyl 5-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-3-methyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)CN(Cc1ccc(OC)cc1OC)Cc1onc(C)c1C(=O)OCC
InChIInChI=1S/C21H28N2O7/c1-6-28-19(24)13-23(11-15-8-9-16(26-4)10-17(15)27-5)12-18-20(14(3)22-30-18)21(25)29-7-2/h8-10H,6-7,11-13H2,1-5H3
InChIKeyIZVCXUNXWVWZPE-UHFFFAOYSA-N
XLogP2.74
TPSA100.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 5-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-3-methyl-1,2-oxazole-4-carboxylate with MolForge

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Related Compounds

ethyl 4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxylate
CID 67531325
ethyl 2-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-4-hydroxybenzoate
CID 67110496
4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-2-pyrimidin-5-yl-1,3-thiazole-5-carboxylic acid
CID 141190999
4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-2-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 157121525
methyl 2-[(4-amino-3-pyridinyl)methyl-[(2,4-dimethoxyphenyl)methyl]amino]acetate
CID 139401063
ethyl 5-(4-methoxyanilino)-3-methyl-1,2-oxazole-4-carboxylate
CID 44522768
ethyl 4-(2,4-dimethoxyphenyl)-3-oxobutanoate
CID 45156317
tert-butyl 4-[(2,4-dimethoxyphenyl)methyl-(3-ethoxy-3-oxopropanoyl)amino]benzoate
CID 142435917
N-[(2,4-dimethoxyphenyl)methyl]-2-(ethylamino)-N-methylacetamide
CID 115157957
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 9477075
ethyl 4-[(2,4-dimethoxyphenyl)methylamino]-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate
CID 122442173
N-[(2,4-dimethoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 94687468

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-3-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-3-methyl-1,2-oxazole-4-carboxylate (CID 67530941) is ethyl 5-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-3-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-3-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-3-methyl-1,2-oxazole-4-carboxylate is CCOC(=O)CN(Cc1ccc(OC)cc1OC)Cc1onc(C)c1C(=O)OCC.
What is the InChIKey of ethyl 5-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-3-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is IZVCXUNXWVWZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O7/c1-6-28-19(24)13-23(11-15-8-9-16(26-4)10-17(15)27-5)12-18-20(14(3)22-30-18)21(25)29-7-2/h8-10H,6-7,11-13H2,1-5H3.
What are the key properties of ethyl 5-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-3-methyl-1,2-oxazole-4-carboxylate?
ethyl 5-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-3-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 420.46 g/mol, XLogP of 2.74, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-3-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 67530941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).