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

C18H18BrNO4 — CID 2530860

IUPAC[2-(3,4-dimethylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OCC(=O)Nc2ccc(C)c(C)c2)c1
InChIInChI=1S/C18H18BrNO4/c1-11-4-5-13(8-12(11)2)20-17(21)10-24-18(22)15-9-14(23-3)6-7-16(15)19/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyGXVKSGXAZVWIAX-UHFFFAOYSA-N
MW392.25 g/mol
LogP3.87
Rot. Bonds5

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

[2-(3,4-dimethylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate (PubChem CID 2530860) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
PubChem CID2530860
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Name[2-(3,4-dimethylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OCC(=O)Nc2ccc(C)c(C)c2)c1
InChIInChI=1S/C18H18BrNO4/c1-11-4-5-13(8-12(11)2)20-17(21)10-24-18(22)15-9-14(23-3)6-7-16(15)19/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyGXVKSGXAZVWIAX-UHFFFAOYSA-N
XLogP3.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530910
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531055
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530967
[2-(4-cyanoanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531032
[2-(3-fluoroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2524188
[2-(2-methylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530890
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7561072
[2-oxo-2-(propylamino)ethyl] 2-bromo-5-methoxybenzoate
CID 2524308
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531023
[2-(2-acetylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530706
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7798138

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate (CID 2530860) is [2-(3,4-dimethylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate is COc1ccc(Br)c(C(=O)OCC(=O)Nc2ccc(C)c(C)c2)c1.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The InChIKey is GXVKSGXAZVWIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-11-4-5-13(8-12(11)2)20-17(21)10-24-18(22)15-9-14(23-3)6-7-16(15)19/h4-9H,10H2,1-3H3,(H,20,21).
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate has a molecular weight of 392.25 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate is sourced from PubChem (CID 2530860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).