[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate

C20H20ClFN2O4 — CID 8764098

IUPAC[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
SMILESCc1ccc(NC(=O)CN(C)C(=O)[C@@H](C)OC(=O)c2ccc(F)cc2Cl)cc1
InChIInChI=1S/C20H20ClFN2O4/c1-12-4-7-15(8-5-12)23-18(25)11-24(3)19(26)13(2)28-20(27)16-9-6-14(22)10-17(16)21/h4-10,13H,11H2,1-3H3,(H,23,25)/t13-/m1/s1
InChIKeyNPYJUKOYMYRWMJ-CYBMUJFWSA-N
MW406.84 g/mol
LogP3.43
Rot. Bonds6

About [(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate

[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate (PubChem CID 8764098) has the molecular formula C20H20ClFN2O4 and a molecular weight of 406.84 g/mol. Its IUPAC name is [(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Name[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
PubChem CID8764098
Molecular FormulaC20H20ClFN2O4
Molecular Weight406.84 g/mol
Exact Mass406.11
IUPAC Name[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
SMILESCc1ccc(NC(=O)CN(C)C(=O)[C@@H](C)OC(=O)c2ccc(F)cc2Cl)cc1
InChIInChI=1S/C20H20ClFN2O4/c1-12-4-7-15(8-5-12)23-18(25)11-24(3)19(26)13(2)28-20(27)16-9-6-14(22)10-17(16)21/h4-10,13H,11H2,1-3H3,(H,23,25)/t13-/m1/s1
InChIKeyNPYJUKOYMYRWMJ-CYBMUJFWSA-N
XLogP3.43
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.84
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate with MolForge

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Related Compounds

[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664280
[1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 16796782
[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9387017
[2-(4-methylanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2349809
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 8764079
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 2570057
[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8747358
N,2-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide
CID 46563050
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 2554772
(2R)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(3-methylphenoxy)propanamide
CID 8917521
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(3-methylphenoxy)propanamide
CID 18104430
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-chloro-4-fluorobenzoate
CID 2570271

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate?
The IUPAC name of [(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate (CID 8764098) is [(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate.
What is the SMILES notation for [(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate?
The canonical SMILES for [(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate is Cc1ccc(NC(=O)CN(C)C(=O)[C@@H](C)OC(=O)c2ccc(F)cc2Cl)cc1.
What is the InChIKey of [(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate?
The InChIKey is NPYJUKOYMYRWMJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20ClFN2O4/c1-12-4-7-15(8-5-12)23-18(25)11-24(3)19(26)13(2)28-20(27)16-9-6-14(22)10-17(16)21/h4-10,13H,11H2,1-3H3,(H,23,25)/t13-/m1/s1.
What are the key properties of [(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate?
[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate has a molecular weight of 406.84 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate is sourced from PubChem (CID 8764098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).