[2-(3-bromo-4-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate

C18H18BrNO4 — CID 7588571

IUPAC[2-(3-bromo-4-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
SMILESCOCc1ccc(C(=O)OCC(=O)Nc2ccc(C)c(Br)c2)cc1
InChIInChI=1S/C18H18BrNO4/c1-12-3-8-15(9-16(12)19)20-17(21)11-24-18(22)14-6-4-13(5-7-14)10-23-2/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeyPSUXWSYAHWSZDU-UHFFFAOYSA-N
MW392.25 g/mol
LogP3.70
Rot. Bonds6

About [2-(3-bromo-4-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate

[2-(3-bromo-4-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate (PubChem CID 7588571) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is [2-(3-bromo-4-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate.

Molecular Properties

Compound Name[2-(3-bromo-4-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
PubChem CID7588571
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Name[2-(3-bromo-4-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
SMILESCOCc1ccc(C(=O)OCC(=O)Nc2ccc(C)c(Br)c2)cc1
InChIInChI=1S/C18H18BrNO4/c1-12-3-8-15(9-16(12)19)20-17(21)11-24-18(22)14-6-4-13(5-7-14)10-23-2/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeyPSUXWSYAHWSZDU-UHFFFAOYSA-N
XLogP3.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-bromo-4-methylanilino)-2-oxoethyl] 4-hydroxybenzoate
CID 7777348
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7488916
[2-(4-bromoanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7488892
[2-(3-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7588243
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 43024245
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7588252
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(methoxymethyl)benzoate
CID 7588473
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 4234915
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7488942
[2-(3-bromo-4-methylanilino)-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 7845035
N-(3-bromo-4-methylphenyl)-3-methoxypropanamide
CID 55209257
[2-(3-bromo-4-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7726160

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromo-4-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate?
The IUPAC name of [2-(3-bromo-4-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate (CID 7588571) is [2-(3-bromo-4-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate.
What is the SMILES notation for [2-(3-bromo-4-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate?
The canonical SMILES for [2-(3-bromo-4-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate is COCc1ccc(C(=O)OCC(=O)Nc2ccc(C)c(Br)c2)cc1.
What is the InChIKey of [2-(3-bromo-4-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate?
The InChIKey is PSUXWSYAHWSZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-12-3-8-15(9-16(12)19)20-17(21)11-24-18(22)14-6-4-13(5-7-14)10-23-2/h3-9H,10-11H2,1-2H3,(H,20,21).
What are the key properties of [2-(3-bromo-4-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate?
[2-(3-bromo-4-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate has a molecular weight of 392.25 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromo-4-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate is sourced from PubChem (CID 7588571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).