[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate

C20H21BrN2O6 — CID 42963634

IUPAC[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
SMILESCOc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)Nc2ccc(Br)c(C)c2)c1
InChIInChI=1S/C20H21BrN2O6/c1-12-6-14(4-5-17(12)21)23-18(24)11-29-19(25)10-22-20(26)13-7-15(27-2)9-16(8-13)28-3/h4-9H,10-11H2,1-3H3,(H,22,26)(H,23,24)
InChIKeyNGDLIMKANKFLNY-UHFFFAOYSA-N
MW465.30 g/mol
LogP2.69
Rot. Bonds8

About [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate

[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate (PubChem CID 42963634) has the molecular formula C20H21BrN2O6 and a molecular weight of 465.30 g/mol. Its IUPAC name is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
PubChem CID42963634
Molecular FormulaC20H21BrN2O6
Molecular Weight465.30 g/mol
Exact Mass464.06
IUPAC Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
SMILESCOc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)Nc2ccc(Br)c(C)c2)c1
InChIInChI=1S/C20H21BrN2O6/c1-12-6-14(4-5-17(12)21)23-18(24)11-29-19(25)10-22-20(26)13-7-15(27-2)9-16(8-13)28-3/h4-9H,10-11H2,1-3H3,(H,22,26)(H,23,24)
InChIKeyNGDLIMKANKFLNY-UHFFFAOYSA-N
XLogP2.69
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.30
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate with MolForge

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Related Compounds

[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7882526
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 7884053
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 7626424
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 7884459
[2-(4-methylanilino)-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 55314344
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 9345710
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 2334921
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 46789730
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate
CID 17258289
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 55320187
1-(4-bromo-3-methylphenyl)-3-(3,5-dimethoxyphenyl)urea
CID 108869555
N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-4-chlorobenzamide
CID 9165169

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate?
The IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate (CID 42963634) is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate.
What is the SMILES notation for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate?
The canonical SMILES for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate is COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)Nc2ccc(Br)c(C)c2)c1.
What is the InChIKey of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate?
The InChIKey is NGDLIMKANKFLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O6/c1-12-6-14(4-5-17(12)21)23-18(24)11-29-19(25)10-22-20(26)13-7-15(27-2)9-16(8-13)28-3/h4-9H,10-11H2,1-3H3,(H,22,26)(H,23,24).
What are the key properties of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate?
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate has a molecular weight of 465.30 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate is sourced from PubChem (CID 42963634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).