[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(2,4-difluorobenzoyl)amino]acetate

C18H15BrF2N2O4 — CID 30314995

IUPAC[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(2,4-difluorobenzoyl)amino]acetate
SMILESCc1cc(Br)ccc1NC(=O)COC(=O)CNC(=O)c1ccc(F)cc1F
InChIInChI=1S/C18H15BrF2N2O4/c1-10-6-11(19)2-5-15(10)23-16(24)9-27-17(25)8-22-18(26)13-4-3-12(20)7-14(13)21/h2-7H,8-9H2,1H3,(H,22,26)(H,23,24)
InChIKeyOTMICRPAPUPTLW-UHFFFAOYSA-N
MW441.23 g/mol
LogP2.95
Rot. Bonds6

About [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(2,4-difluorobenzoyl)amino]acetate

[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(2,4-difluorobenzoyl)amino]acetate (PubChem CID 30314995) has the molecular formula C18H15BrF2N2O4 and a molecular weight of 441.23 g/mol. Its IUPAC name is [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(2,4-difluorobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(2,4-difluorobenzoyl)amino]acetate
PubChem CID30314995
Molecular FormulaC18H15BrF2N2O4
Molecular Weight441.23 g/mol
Exact Mass440.02
IUPAC Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(2,4-difluorobenzoyl)amino]acetate
SMILESCc1cc(Br)ccc1NC(=O)COC(=O)CNC(=O)c1ccc(F)cc1F
InChIInChI=1S/C18H15BrF2N2O4/c1-10-6-11(19)2-5-15(10)23-16(24)9-27-17(25)8-22-18(26)13-4-3-12(20)7-14(13)21/h2-7H,8-9H2,1H3,(H,22,26)(H,23,24)
InChIKeyOTMICRPAPUPTLW-UHFFFAOYSA-N
XLogP2.95
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.23
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 30055669
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(2,4-difluorobenzoyl)amino]acetate
CID 30312687
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 4802522
N-(4-bromo-2-methylphenyl)-N'-(2,4-difluorophenyl)propanediamide
CID 108956659
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate
CID 2548489
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 16533895
2,4-difluoro-N-[4-(4-fluoro-2-methylanilino)-4-oxobutyl]benzamide
CID 30492931
ethyl 2-[(4-bromo-2-methylbenzoyl)amino]acetate
CID 47257656
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methoxy]benzamide
CID 24544481
[2-(2-methoxyanilino)-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate
CID 30316161
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-difluorobenzamide
CID 26661170
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387880

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(2,4-difluorobenzoyl)amino]acetate?
The IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(2,4-difluorobenzoyl)amino]acetate (CID 30314995) is [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(2,4-difluorobenzoyl)amino]acetate.
What is the SMILES notation for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(2,4-difluorobenzoyl)amino]acetate?
The canonical SMILES for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(2,4-difluorobenzoyl)amino]acetate is Cc1cc(Br)ccc1NC(=O)COC(=O)CNC(=O)c1ccc(F)cc1F.
What is the InChIKey of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(2,4-difluorobenzoyl)amino]acetate?
The InChIKey is OTMICRPAPUPTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF2N2O4/c1-10-6-11(19)2-5-15(10)23-16(24)9-27-17(25)8-22-18(26)13-4-3-12(20)7-14(13)21/h2-7H,8-9H2,1H3,(H,22,26)(H,23,24).
What are the key properties of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(2,4-difluorobenzoyl)amino]acetate?
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(2,4-difluorobenzoyl)amino]acetate has a molecular weight of 441.23 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(2,4-difluorobenzoyl)amino]acetate is sourced from PubChem (CID 30314995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).