[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-bromobenzoate

C18H18BrNO5 — CID 55418035

IUPAC[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-bromobenzoate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C18H18BrNO5/c1-11(25-18(22)12-4-6-13(19)7-5-12)17(21)20-14-8-9-15(23-2)16(10-14)24-3/h4-11H,1-3H3,(H,20,21)
InChIKeyHYLNIEOMTNVKHK-UHFFFAOYSA-N
MW408.25 g/mol
LogP3.65
Rot. Bonds6

About [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-bromobenzoate

[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-bromobenzoate (PubChem CID 55418035) has the molecular formula C18H18BrNO5 and a molecular weight of 408.25 g/mol. Its IUPAC name is [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-bromobenzoate
PubChem CID55418035
Molecular FormulaC18H18BrNO5
Molecular Weight408.25 g/mol
Exact Mass407.04
IUPAC Name[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-bromobenzoate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C18H18BrNO5/c1-11(25-18(22)12-4-6-13(19)7-5-12)17(21)20-14-8-9-15(23-2)16(10-14)24-3/h4-11H,1-3H3,(H,20,21)
InChIKeyHYLNIEOMTNVKHK-UHFFFAOYSA-N
XLogP3.65
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2099281
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate
CID 42935829
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate
CID 9383459
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 55418016
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 7781090
[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
CID 8999392
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 8011548
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507617
methyl 4-[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]oxy-3-methoxybenzoate
CID 8729040
N-(4-bromophenyl)-2-(3,4-dimethoxyanilino)propanamide
CID 78670435
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 46619770
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9306389

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-bromobenzoate?
The IUPAC name of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-bromobenzoate (CID 55418035) is [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-bromobenzoate.
What is the SMILES notation for [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-bromobenzoate?
The canonical SMILES for [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-bromobenzoate is COc1ccc(NC(=O)C(C)OC(=O)c2ccc(Br)cc2)cc1OC.
What is the InChIKey of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-bromobenzoate?
The InChIKey is HYLNIEOMTNVKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO5/c1-11(25-18(22)12-4-6-13(19)7-5-12)17(21)20-14-8-9-15(23-2)16(10-14)24-3/h4-11H,1-3H3,(H,20,21).
What are the key properties of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-bromobenzoate?
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-bromobenzoate has a molecular weight of 408.25 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-bromobenzoate is sourced from PubChem (CID 55418035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).