[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate

C21H25NO5 — CID 55385868

IUPAC[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate
SMILESCCOc1ccc(CN(C)C(=O)COC(=O)c2cccc(COC)c2)cc1
InChIInChI=1S/C21H25NO5/c1-4-26-19-10-8-16(9-11-19)13-22(2)20(23)15-27-21(24)18-7-5-6-17(12-18)14-25-3/h5-12H,4,13-15H2,1-3H3
InChIKeyKMGRJCUXJNUCRI-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.05
Rot. Bonds9

About [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate

[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate (PubChem CID 55385868) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate.

Molecular Properties

Compound Name[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate
PubChem CID55385868
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate
SMILESCCOc1ccc(CN(C)C(=O)COC(=O)c2cccc(COC)c2)cc1
InChIInChI=1S/C21H25NO5/c1-4-26-19-10-8-16(9-11-19)13-22(2)20(23)15-27-21(24)18-7-5-6-17(12-18)14-25-3/h5-12H,4,13-15H2,1-3H3
InChIKeyKMGRJCUXJNUCRI-UHFFFAOYSA-N
XLogP3.05
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558699
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390239
2-oxopropyl 3-(methoxymethyl)benzoate
CID 55386027
[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836568
[2-[benzyl(methyl)amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678279
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7292126
2-(4-ethoxyphenoxy)-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 84601116
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7257405
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate
CID 7671181
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771822
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 55385966
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 18080610

Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate?
The IUPAC name of [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate (CID 55385868) is [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate.
What is the SMILES notation for [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate?
The canonical SMILES for [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate is CCOc1ccc(CN(C)C(=O)COC(=O)c2cccc(COC)c2)cc1.
What is the InChIKey of [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate?
The InChIKey is KMGRJCUXJNUCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-4-26-19-10-8-16(9-11-19)13-22(2)20(23)15-27-21(24)18-7-5-6-17(12-18)14-25-3/h5-12H,4,13-15H2,1-3H3.
What are the key properties of [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate?
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate has a molecular weight of 371.43 g/mol, XLogP of 3.05, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate is sourced from PubChem (CID 55385868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).