[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate

C23H25ClN2O5 — CID 46659126

IUPAC[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C)OC(=O)Cc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C23H25ClN2O5/c1-14-11-19(20(30-3)13-18(14)24)25-23(29)15(2)31-22(28)12-16-6-8-17(9-7-16)26-10-4-5-21(26)27/h6-9,11,13,15H,4-5,10,12H2,1-3H3,(H,25,29)
InChIKeySLXXOEUJXAKMSM-UHFFFAOYSA-N
MW444.92 g/mol
LogP3.90
Rot. Bonds7

About [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate

[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate (PubChem CID 46659126) has the molecular formula C23H25ClN2O5 and a molecular weight of 444.92 g/mol. Its IUPAC name is [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate.

Molecular Properties

Compound Name[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate
PubChem CID46659126
Molecular FormulaC23H25ClN2O5
Molecular Weight444.92 g/mol
Exact Mass444.15
IUPAC Name[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C)OC(=O)Cc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C23H25ClN2O5/c1-14-11-19(20(30-3)13-18(14)24)25-23(29)15(2)31-22(28)12-16-6-8-17(9-7-16)26-10-4-5-21(26)27/h6-9,11,13,15H,4-5,10,12H2,1-3H3,(H,25,29)
InChIKeySLXXOEUJXAKMSM-UHFFFAOYSA-N
XLogP3.90
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 9061446
(2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(2-oxopyrrolidin-1-yl)anilino]propanamide
CID 25341128
N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 42059549
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7952863
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 55321316
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetate
CID 55442450
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate
CID 8535807
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55420479
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 46617573
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
CID 55418182
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 18277261
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 46618131

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate?
The IUPAC name of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate (CID 46659126) is [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate.
What is the SMILES notation for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate?
The canonical SMILES for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate is COc1cc(Cl)c(C)cc1NC(=O)C(C)OC(=O)Cc1ccc(N2CCCC2=O)cc1.
What is the InChIKey of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate?
The InChIKey is SLXXOEUJXAKMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O5/c1-14-11-19(20(30-3)13-18(14)24)25-23(29)15(2)31-22(28)12-16-6-8-17(9-7-16)26-10-4-5-21(26)27/h6-9,11,13,15H,4-5,10,12H2,1-3H3,(H,25,29).
What are the key properties of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate?
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate has a molecular weight of 444.92 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate is sourced from PubChem (CID 46659126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).