[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-ethylbenzoate

C19H21NO5 — CID 2607173

IUPAC[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OCC(=O)Nc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C19H21NO5/c1-4-13-5-7-14(8-6-13)19(22)25-12-18(21)20-15-9-10-16(23-2)17(11-15)24-3/h5-11H,4,12H2,1-3H3,(H,20,21)
InChIKeyUHKHVHUIFFVAQG-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.06
Rot. Bonds7

About [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-ethylbenzoate

[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-ethylbenzoate (PubChem CID 2607173) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-ethylbenzoate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-ethylbenzoate
PubChem CID2607173
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OCC(=O)Nc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C19H21NO5/c1-4-13-5-7-14(8-6-13)19(22)25-12-18(21)20-15-9-10-16(23-2)17(11-15)24-3/h5-11H,4,12H2,1-3H3,(H,20,21)
InChIKeyUHKHVHUIFFVAQG-UHFFFAOYSA-N
XLogP3.06
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 7814936
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678401
[2-(4-ethylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991360
ethyl 4-[[3-(3,4-dimethoxyanilino)-3-oxopropanoyl]amino]benzoate
CID 108956010
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-ethylbenzoate
CID 2607192
N-(3,4-dimethoxyphenyl)-2-(4-ethylanilino)acetamide
CID 37465407
N-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)propanamide
CID 41453982
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-4-fluorobenzoate
CID 46859616
ethyl 4-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate
CID 109009646
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2429730
2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 7731832
butyl 4-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]benzoate
CID 7984511

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-ethylbenzoate?
The IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-ethylbenzoate (CID 2607173) is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-ethylbenzoate.
What is the SMILES notation for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-ethylbenzoate?
The canonical SMILES for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-ethylbenzoate is CCc1ccc(C(=O)OCC(=O)Nc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-ethylbenzoate?
The InChIKey is UHKHVHUIFFVAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-4-13-5-7-14(8-6-13)19(22)25-12-18(21)20-15-9-10-16(23-2)17(11-15)24-3/h5-11H,4,12H2,1-3H3,(H,20,21).
What are the key properties of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-ethylbenzoate?
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-ethylbenzoate has a molecular weight of 343.38 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-ethylbenzoate is sourced from PubChem (CID 2607173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).