[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3,5-difluorobenzoate

C20H21F2NO5 — CID 8807783

IUPAC[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3,5-difluorobenzoate
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)COC(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C20H21F2NO5/c1-4-23(11-13-5-6-17(26-2)18(7-13)27-3)19(24)12-28-20(25)14-8-15(21)10-16(22)9-14/h5-10H,4,11-12H2,1-3H3
InChIKeyMEBURZFNSBSMFO-UHFFFAOYSA-N
MW393.39 g/mol
LogP3.19
Rot. Bonds8

About [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3,5-difluorobenzoate

[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3,5-difluorobenzoate (PubChem CID 8807783) has the molecular formula C20H21F2NO5 and a molecular weight of 393.39 g/mol. Its IUPAC name is [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3,5-difluorobenzoate.

Molecular Properties

Compound Name[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3,5-difluorobenzoate
PubChem CID8807783
Molecular FormulaC20H21F2NO5
Molecular Weight393.39 g/mol
Exact Mass393.14
IUPAC Name[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3,5-difluorobenzoate
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)COC(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C20H21F2NO5/c1-4-23(11-13-5-6-17(26-2)18(7-13)27-3)19(24)12-28-20(25)14-8-15(21)10-16(22)9-14/h5-10H,4,11-12H2,1-3H3
InChIKeyMEBURZFNSBSMFO-UHFFFAOYSA-N
XLogP3.19
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-methylbenzoate
CID 9290533
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 9078972
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 5-sulfamoylthiophene-3-carboxylate
CID 24531127
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203431
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2-phenoxyacetate
CID 9018288
2-(4-bromo-2-fluorophenoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide
CID 28546890
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
CID 42040200
[2-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 29408242
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 27973396
2-amino-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide
CID 60712583
N-[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl]-2,4-difluorobenzamide
CID 46536513
[2-[benzyl(ethyl)amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 18073894

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3,5-difluorobenzoate?
The IUPAC name of [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3,5-difluorobenzoate (CID 8807783) is [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3,5-difluorobenzoate.
What is the SMILES notation for [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3,5-difluorobenzoate?
The canonical SMILES for [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3,5-difluorobenzoate is CCN(Cc1ccc(OC)c(OC)c1)C(=O)COC(=O)c1cc(F)cc(F)c1.
What is the InChIKey of [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3,5-difluorobenzoate?
The InChIKey is MEBURZFNSBSMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO5/c1-4-23(11-13-5-6-17(26-2)18(7-13)27-3)19(24)12-28-20(25)14-8-15(21)10-16(22)9-14/h5-10H,4,11-12H2,1-3H3.
What are the key properties of [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3,5-difluorobenzoate?
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3,5-difluorobenzoate has a molecular weight of 393.39 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3,5-difluorobenzoate is sourced from PubChem (CID 8807783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).