[1-(2-methylanilino)-1-oxopropan-2-yl] 2-bromo-3,4,5-trimethoxybenzoate

C20H22BrNO6 — CID 3656174

IUPAC[1-(2-methylanilino)-1-oxopropan-2-yl] 2-bromo-3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OC(C)C(=O)Nc2ccccc2C)c(Br)c(OC)c1OC
InChIInChI=1S/C20H22BrNO6/c1-11-8-6-7-9-14(11)22-19(23)12(2)28-20(24)13-10-15(25-3)17(26-4)18(27-5)16(13)21/h6-10,12H,1-5H3,(H,22,23)
InChIKeyJXGPHGYDAUDNPC-UHFFFAOYSA-N
MW452.30 g/mol
LogP3.97
Rot. Bonds7

About [1-(2-methylanilino)-1-oxopropan-2-yl] 2-bromo-3,4,5-trimethoxybenzoate

[1-(2-methylanilino)-1-oxopropan-2-yl] 2-bromo-3,4,5-trimethoxybenzoate (PubChem CID 3656174) has the molecular formula C20H22BrNO6 and a molecular weight of 452.30 g/mol. Its IUPAC name is [1-(2-methylanilino)-1-oxopropan-2-yl] 2-bromo-3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[1-(2-methylanilino)-1-oxopropan-2-yl] 2-bromo-3,4,5-trimethoxybenzoate
PubChem CID3656174
Molecular FormulaC20H22BrNO6
Molecular Weight452.30 g/mol
Exact Mass451.06
IUPAC Name[1-(2-methylanilino)-1-oxopropan-2-yl] 2-bromo-3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OC(C)C(=O)Nc2ccccc2C)c(Br)c(OC)c1OC
InChIInChI=1S/C20H22BrNO6/c1-11-8-6-7-9-14(11)22-19(23)12(2)28-20(24)13-10-15(25-3)17(26-4)18(27-5)16(13)21/h6-10,12H,1-5H3,(H,22,23)
InChIKeyJXGPHGYDAUDNPC-UHFFFAOYSA-N
XLogP3.97
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.30
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-3,4,5-trimethoxybenzoate
CID 4051390
[1-(2-methylanilino)-1-oxopropan-2-yl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 46794748
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 46619461
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9002983
[1-(2-acetylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 46619801
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 8987319
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 41113774
[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-methoxy-5-methylbenzoate
CID 9000107
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 2627789
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethoxybenzoate
CID 42963207
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
CID 2629772
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 9440533

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylanilino)-1-oxopropan-2-yl] 2-bromo-3,4,5-trimethoxybenzoate?
The IUPAC name of [1-(2-methylanilino)-1-oxopropan-2-yl] 2-bromo-3,4,5-trimethoxybenzoate (CID 3656174) is [1-(2-methylanilino)-1-oxopropan-2-yl] 2-bromo-3,4,5-trimethoxybenzoate.
What is the SMILES notation for [1-(2-methylanilino)-1-oxopropan-2-yl] 2-bromo-3,4,5-trimethoxybenzoate?
The canonical SMILES for [1-(2-methylanilino)-1-oxopropan-2-yl] 2-bromo-3,4,5-trimethoxybenzoate is COc1cc(C(=O)OC(C)C(=O)Nc2ccccc2C)c(Br)c(OC)c1OC.
What is the InChIKey of [1-(2-methylanilino)-1-oxopropan-2-yl] 2-bromo-3,4,5-trimethoxybenzoate?
The InChIKey is JXGPHGYDAUDNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO6/c1-11-8-6-7-9-14(11)22-19(23)12(2)28-20(24)13-10-15(25-3)17(26-4)18(27-5)16(13)21/h6-10,12H,1-5H3,(H,22,23).
What are the key properties of [1-(2-methylanilino)-1-oxopropan-2-yl] 2-bromo-3,4,5-trimethoxybenzoate?
[1-(2-methylanilino)-1-oxopropan-2-yl] 2-bromo-3,4,5-trimethoxybenzoate has a molecular weight of 452.30 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylanilino)-1-oxopropan-2-yl] 2-bromo-3,4,5-trimethoxybenzoate is sourced from PubChem (CID 3656174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).