[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate

C18H17Cl2NO3 — CID 7767113

IUPAC[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)Cc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C18H17Cl2NO3/c1-11-6-8-13(9-7-11)21-18(23)12(2)24-17(22)10-14-15(19)4-3-5-16(14)20/h3-9,12H,10H2,1-2H3,(H,21,23)/t12-/m0/s1
InChIKeyNXRBDLRSSOBWOG-LBPRGKRZSA-N
MW366.24 g/mol
LogP4.41
Rot. Bonds5

About [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate (PubChem CID 7767113) has the molecular formula C18H17Cl2NO3 and a molecular weight of 366.24 g/mol. Its IUPAC name is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate.

Molecular Properties

Compound Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
PubChem CID7767113
Molecular FormulaC18H17Cl2NO3
Molecular Weight366.24 g/mol
Exact Mass365.06
IUPAC Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)Cc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C18H17Cl2NO3/c1-11-6-8-13(9-7-11)21-18(23)12(2)24-17(22)10-14-15(19)4-3-5-16(14)20/h3-9,12H,10H2,1-2H3,(H,21,23)/t12-/m0/s1
InChIKeyNXRBDLRSSOBWOG-LBPRGKRZSA-N
XLogP4.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 7767207
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 55417653
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 2606014
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)acetate
CID 8632858
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 7767167
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 8013529
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718196
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718197
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 7767193
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8527103
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718260
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate
CID 8765758

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate?
The IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate (CID 7767113) is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate.
What is the SMILES notation for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate?
The canonical SMILES for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate is Cc1ccc(NC(=O)[C@H](C)OC(=O)Cc2c(Cl)cccc2Cl)cc1.
What is the InChIKey of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate?
The InChIKey is NXRBDLRSSOBWOG-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17Cl2NO3/c1-11-6-8-13(9-7-11)21-18(23)12(2)24-17(22)10-14-15(19)4-3-5-16(14)20/h3-9,12H,10H2,1-2H3,(H,21,23)/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate?
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate has a molecular weight of 366.24 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate is sourced from PubChem (CID 7767113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).