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

C20H21BrN2O4 — CID 2385728

IUPAC[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
SMILESCc1cc(C)cc(C(=O)NCC(=O)OCC(=O)Nc2ccc(C)cc2Br)c1
InChIInChI=1S/C20H21BrN2O4/c1-12-4-5-17(16(21)9-12)23-18(24)11-27-19(25)10-22-20(26)15-7-13(2)6-14(3)8-15/h4-9H,10-11H2,1-3H3,(H,22,26)(H,23,24)
InChIKeyPYRDHQIOPNWOIE-UHFFFAOYSA-N
MW433.30 g/mol
LogP3.29
Rot. Bonds6

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

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate (PubChem CID 2385728) has the molecular formula C20H21BrN2O4 and a molecular weight of 433.30 g/mol. Its IUPAC name is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
PubChem CID2385728
Molecular FormulaC20H21BrN2O4
Molecular Weight433.30 g/mol
Exact Mass432.07
IUPAC Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
SMILESCc1cc(C)cc(C(=O)NCC(=O)OCC(=O)Nc2ccc(C)cc2Br)c1
InChIInChI=1S/C20H21BrN2O4/c1-12-4-5-17(16(21)9-12)23-18(24)11-27-19(25)10-22-20(26)15-7-13(2)6-14(3)8-15/h4-9H,10-11H2,1-3H3,(H,22,26)(H,23,24)
InChIKeyPYRDHQIOPNWOIE-UHFFFAOYSA-N
XLogP3.29
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-[4-(morpholin-4-ylcarbonyl)phenyl]benzamide
CID 1304814
[2-(2,4-Dimethylanilino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 2378436
[2-(2-Bromo-4-methylanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 2378571
Methyl 2-(((2-benzamido-5-bromophenyl)(phenyl)methyl)amino)acetate
CID 2857769
Ethyl 2-{[(2-benzamido-5-bromophenyl)(phenyl)methyl]amino}acetate
CID 2861880
[2-[[2-(4-Fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 24686110
[2-(3-Bromoanilino)-2-oxoethyl] 2-benzamidoacetate
CID 2379229
2-[(3-bromobenzoyl)amino]ethyl N-phenylcarbamate
CID 3605016
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 2443235
[2-(N-methylanilino)-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 2477238
[2-Oxo-2-(2-propan-2-ylanilino)ethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 2099088
[2-(2,4-Dibromoanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 2493406

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate?
The IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate (CID 2385728) is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate.
What is the SMILES notation for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate?
The canonical SMILES for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate is Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)Nc2ccc(C)cc2Br)c1.
What is the InChIKey of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate?
The InChIKey is PYRDHQIOPNWOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O4/c1-12-4-5-17(16(21)9-12)23-18(24)11-27-19(25)10-22-20(26)15-7-13(2)6-14(3)8-15/h4-9H,10-11H2,1-3H3,(H,22,26)(H,23,24).
What are the key properties of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate?
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate has a molecular weight of 433.30 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate is sourced from PubChem (CID 2385728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).