ethyl 2-[2-(acetyloxymethyl)-3,4-dimethoxyphenyl]-2-(2,2-dimethoxyethylamino)acetate

C19H29NO8 — CID 11281002

IUPACethyl 2-[2-(acetyloxymethyl)-3,4-dimethoxyphenyl]-2-(2,2-dimethoxyethylamino)acetate
SMILESCCOC(=O)C(NCC(OC)OC)c1ccc(OC)c(OC)c1COC(C)=O
InChIInChI=1S/C19H29NO8/c1-7-27-19(22)17(20-10-16(24-4)25-5)13-8-9-15(23-3)18(26-6)14(13)11-28-12(2)21/h8-9,16-17,20H,7,10-11H2,1-6H3
InChIKeyJMBLBDMPOHMWMU-UHFFFAOYSA-N
MW399.44 g/mol
LogP1.58
Rot. Bonds12

About ethyl 2-[2-(acetyloxymethyl)-3,4-dimethoxyphenyl]-2-(2,2-dimethoxyethylamino)acetate

ethyl 2-[2-(acetyloxymethyl)-3,4-dimethoxyphenyl]-2-(2,2-dimethoxyethylamino)acetate (PubChem CID 11281002) has the molecular formula C19H29NO8 and a molecular weight of 399.44 g/mol. Its IUPAC name is ethyl 2-[2-(acetyloxymethyl)-3,4-dimethoxyphenyl]-2-(2,2-dimethoxyethylamino)acetate.

Molecular Properties

Compound Nameethyl 2-[2-(acetyloxymethyl)-3,4-dimethoxyphenyl]-2-(2,2-dimethoxyethylamino)acetate
PubChem CID11281002
Molecular FormulaC19H29NO8
Molecular Weight399.44 g/mol
Exact Mass399.19
IUPAC Nameethyl 2-[2-(acetyloxymethyl)-3,4-dimethoxyphenyl]-2-(2,2-dimethoxyethylamino)acetate
SMILESCCOC(=O)C(NCC(OC)OC)c1ccc(OC)c(OC)c1COC(C)=O
InChIInChI=1S/C19H29NO8/c1-7-27-19(22)17(20-10-16(24-4)25-5)13-8-9-15(23-3)18(26-6)14(13)11-28-12(2)21/h8-9,16-17,20H,7,10-11H2,1-6H3
InChIKeyJMBLBDMPOHMWMU-UHFFFAOYSA-N
XLogP1.58
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2,3-dimethoxyphenyl)-2-(ethylamino)acetate
CID 54918350
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(2,3,4-trimethoxyphenyl)acetate
CID 56839274
ethyl 2-(2-chloro-3,4-dimethoxyphenyl)-2-(cyclopropylamino)acetate
CID 63632576
2-amino-2-[3,4-dimethoxy-2-(methoxymethyl)phenyl]acetic acid
CID 117390856
ethyl 2-(2-hydroxy-4-methoxyphenyl)-2-(propylamino)acetate
CID 102362132
ethyl 2-(2,5-dimethoxyphenyl)-2-(methylamino)acetate
CID 60786403
2-(2-methylpropylamino)-2-(2,3,4-trimethoxyphenyl)acetic acid
CID 61001806
ethyl 2-hydroxy-2-(2,3,6-trimethoxyphenyl)acetate
CID 117428823
(3-amino-2,4,6-trimethoxyphenyl)methyl acetate
CID 134894740
2-amino-2-(2-ethyl-3,4-dimethoxyphenyl)acetic acid
CID 117350529
ethane;2-(2-ethyl-3,4-dimethoxyphenyl)butanamide
CID 143569766
methyl 2-chloro-2-(2,3,4-trimethoxyphenyl)acetate
CID 62226416

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(acetyloxymethyl)-3,4-dimethoxyphenyl]-2-(2,2-dimethoxyethylamino)acetate?
The IUPAC name of ethyl 2-[2-(acetyloxymethyl)-3,4-dimethoxyphenyl]-2-(2,2-dimethoxyethylamino)acetate (CID 11281002) is ethyl 2-[2-(acetyloxymethyl)-3,4-dimethoxyphenyl]-2-(2,2-dimethoxyethylamino)acetate.
What is the SMILES notation for ethyl 2-[2-(acetyloxymethyl)-3,4-dimethoxyphenyl]-2-(2,2-dimethoxyethylamino)acetate?
The canonical SMILES for ethyl 2-[2-(acetyloxymethyl)-3,4-dimethoxyphenyl]-2-(2,2-dimethoxyethylamino)acetate is CCOC(=O)C(NCC(OC)OC)c1ccc(OC)c(OC)c1COC(C)=O.
What is the InChIKey of ethyl 2-[2-(acetyloxymethyl)-3,4-dimethoxyphenyl]-2-(2,2-dimethoxyethylamino)acetate?
The InChIKey is JMBLBDMPOHMWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO8/c1-7-27-19(22)17(20-10-16(24-4)25-5)13-8-9-15(23-3)18(26-6)14(13)11-28-12(2)21/h8-9,16-17,20H,7,10-11H2,1-6H3.
What are the key properties of ethyl 2-[2-(acetyloxymethyl)-3,4-dimethoxyphenyl]-2-(2,2-dimethoxyethylamino)acetate?
ethyl 2-[2-(acetyloxymethyl)-3,4-dimethoxyphenyl]-2-(2,2-dimethoxyethylamino)acetate has a molecular weight of 399.44 g/mol, XLogP of 1.58, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(acetyloxymethyl)-3,4-dimethoxyphenyl]-2-(2,2-dimethoxyethylamino)acetate is sourced from PubChem (CID 11281002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).