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

C20H20ClFN2O4 — CID 8664280

IUPAC[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
SMILESCc1ccc(NC(=O)CN(C)C(=O)[C@H](C)OC(=O)c2ccc(Cl)cc2F)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(21)10-17(16)22/h4-10,13H,11H2,1-3H3,(H,23,25)/t13-/m0/s1
InChIKeyHOBMESFYRMEVIN-ZDUSSCGKSA-N
MW406.84 g/mol
LogP3.43
Rot. Bonds6

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

[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate (PubChem CID 8664280) has the molecular formula C20H20ClFN2O4 and a molecular weight of 406.84 g/mol. Its IUPAC name is [(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
PubChem CID8664280
Molecular FormulaC20H20ClFN2O4
Molecular Weight406.84 g/mol
Exact Mass406.11
IUPAC Name[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
SMILESCc1ccc(NC(=O)CN(C)C(=O)[C@H](C)OC(=O)c2ccc(Cl)cc2F)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(21)10-17(16)22/h4-10,13H,11H2,1-3H3,(H,23,25)/t13-/m0/s1
InChIKeyHOBMESFYRMEVIN-ZDUSSCGKSA-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 [(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate with MolForge

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Related Compounds

[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 8764098
[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
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
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8629680
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(3-methylphenoxy)propanamide
CID 18104430
(2R)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(3-methylphenoxy)propanamide
CID 8917521
(2R)-2-(3,4-difluorophenyl)sulfanyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
CID 9055715
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2487559
2-[(4-chlorophenyl)carbamothioyl-methylamino]-N-(4-methylphenyl)acetamide
CID 8742338
3-chloro-N-[2-(4-chloroanilino)-2-oxoethyl]-N,2-dimethylpropanamide
CID 62729410

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate?
The IUPAC name of [(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate (CID 8664280) is [(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate.
What is the SMILES notation for [(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate?
The canonical SMILES for [(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate is Cc1ccc(NC(=O)CN(C)C(=O)[C@H](C)OC(=O)c2ccc(Cl)cc2F)cc1.
What is the InChIKey of [(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate?
The InChIKey is HOBMESFYRMEVIN-ZDUSSCGKSA-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(21)10-17(16)22/h4-10,13H,11H2,1-3H3,(H,23,25)/t13-/m0/s1.
What are the key properties of [(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate?
[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-chloro-2-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 [(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate is sourced from PubChem (CID 8664280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).