[2-(2,5-dimethylanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate

C21H24BrNO5 — CID 35774326

IUPAC[2-(2,5-dimethylanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
SMILESCCCOc1c(Br)cc(C(=O)OCC(=O)Nc2cc(C)ccc2C)cc1OC
InChIInChI=1S/C21H24BrNO5/c1-5-8-27-20-16(22)10-15(11-18(20)26-4)21(25)28-12-19(24)23-17-9-13(2)6-7-14(17)3/h6-7,9-11H,5,8,12H2,1-4H3,(H,23,24)
InChIKeyWRNYEJREYYUWSG-UHFFFAOYSA-N
MW450.33 g/mol
LogP4.66
Rot. Bonds8

About [2-(2,5-dimethylanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate

[2-(2,5-dimethylanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate (PubChem CID 35774326) has the molecular formula C21H24BrNO5 and a molecular weight of 450.33 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
PubChem CID35774326
Molecular FormulaC21H24BrNO5
Molecular Weight450.33 g/mol
Exact Mass449.08
IUPAC Name[2-(2,5-dimethylanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
SMILESCCCOc1c(Br)cc(C(=O)OCC(=O)Nc2cc(C)ccc2C)cc1OC
InChIInChI=1S/C21H24BrNO5/c1-5-8-27-20-16(22)10-15(11-18(20)26-4)21(25)28-12-19(24)23-17-9-13(2)6-7-14(17)3/h6-7,9-11H,5,8,12H2,1-4H3,(H,23,24)
InChIKeyWRNYEJREYYUWSG-UHFFFAOYSA-N
XLogP4.66
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-ethoxyanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 35774318
[2-(2,6-diethylanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 35774320
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988295
N'-[(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-N-(2,5-dimethylphenyl)butanediamide
CID 3938688
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 35794749
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 35862454
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 43014447
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 2559326
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 41145743
N-(2,5-dimethylphenyl)-3-iodo-5-methoxy-4-propoxybenzamide
CID 4033767
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 29183723
3-bromo-N-(3,4-dimethylphenyl)-5-methoxy-4-propoxybenzamide
CID 5030458

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate (CID 35774326) is [2-(2,5-dimethylanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate is CCCOc1c(Br)cc(C(=O)OCC(=O)Nc2cc(C)ccc2C)cc1OC.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate?
The InChIKey is WRNYEJREYYUWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO5/c1-5-8-27-20-16(22)10-15(11-18(20)26-4)21(25)28-12-19(24)23-17-9-13(2)6-7-14(17)3/h6-7,9-11H,5,8,12H2,1-4H3,(H,23,24).
What are the key properties of [2-(2,5-dimethylanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate?
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate has a molecular weight of 450.33 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate is sourced from PubChem (CID 35774326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).