[2-(3-methoxyanilino)-2-oxoethyl] 5-(3-chloro-4-methylanilino)-5-oxopentanoate

C21H23ClN2O5 — CID 17261857

IUPAC[2-(3-methoxyanilino)-2-oxoethyl] 5-(3-chloro-4-methylanilino)-5-oxopentanoate
SMILESCOc1cccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(C)c(Cl)c2)c1
InChIInChI=1S/C21H23ClN2O5/c1-14-9-10-16(12-18(14)22)23-19(25)7-4-8-21(27)29-13-20(26)24-15-5-3-6-17(11-15)28-2/h3,5-6,9-12H,4,7-8,13H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyPTNHHDNKAPGOHK-UHFFFAOYSA-N
MW418.88 g/mol
LogP3.95
Rot. Bonds9

About [2-(3-methoxyanilino)-2-oxoethyl] 5-(3-chloro-4-methylanilino)-5-oxopentanoate

[2-(3-methoxyanilino)-2-oxoethyl] 5-(3-chloro-4-methylanilino)-5-oxopentanoate (PubChem CID 17261857) has the molecular formula C21H23ClN2O5 and a molecular weight of 418.88 g/mol. Its IUPAC name is [2-(3-methoxyanilino)-2-oxoethyl] 5-(3-chloro-4-methylanilino)-5-oxopentanoate.

Molecular Properties

Compound Name[2-(3-methoxyanilino)-2-oxoethyl] 5-(3-chloro-4-methylanilino)-5-oxopentanoate
PubChem CID17261857
Molecular FormulaC21H23ClN2O5
Molecular Weight418.88 g/mol
Exact Mass418.13
IUPAC Name[2-(3-methoxyanilino)-2-oxoethyl] 5-(3-chloro-4-methylanilino)-5-oxopentanoate
SMILESCOc1cccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(C)c(Cl)c2)c1
InChIInChI=1S/C21H23ClN2O5/c1-14-9-10-16(12-18(14)22)23-19(25)7-4-8-21(27)29-13-20(26)24-15-5-3-6-17(11-15)28-2/h3,5-6,9-12H,4,7-8,13H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyPTNHHDNKAPGOHK-UHFFFAOYSA-N
XLogP3.95
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(3-methoxyanilino)-2-oxoethyl] 5-(3-chloro-4-methylanilino)-5-oxopentanoate with MolForge

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Related Compounds

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 8792811
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-[4-(2-chlorophenoxy)anilino]-5-oxopentanoate
CID 17258649
[2-(3-methoxyanilino)-2-oxoethyl] 4-(4-chloroanilino)-4-oxobutanoate
CID 17257762
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841565
[2-(3-methoxyanilino)-2-oxoethyl] 4-phenoxybutanoate
CID 2588862
[2-(3-methoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191781
N,N'-bis(3-chloro-4-methylphenyl)decanediamide
CID 23010647
[2-(3-methoxyanilino)-2-oxoethyl] 2-(4-bromo-2-chloro-6-methylphenoxy)acetate
CID 41059684
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8633182
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 7723787
[2-(3-methoxyanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2590569
[2-(3-methoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 42962958

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] 5-(3-chloro-4-methylanilino)-5-oxopentanoate?
The IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] 5-(3-chloro-4-methylanilino)-5-oxopentanoate (CID 17261857) is [2-(3-methoxyanilino)-2-oxoethyl] 5-(3-chloro-4-methylanilino)-5-oxopentanoate.
What is the SMILES notation for [2-(3-methoxyanilino)-2-oxoethyl] 5-(3-chloro-4-methylanilino)-5-oxopentanoate?
The canonical SMILES for [2-(3-methoxyanilino)-2-oxoethyl] 5-(3-chloro-4-methylanilino)-5-oxopentanoate is COc1cccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(C)c(Cl)c2)c1.
What is the InChIKey of [2-(3-methoxyanilino)-2-oxoethyl] 5-(3-chloro-4-methylanilino)-5-oxopentanoate?
The InChIKey is PTNHHDNKAPGOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O5/c1-14-9-10-16(12-18(14)22)23-19(25)7-4-8-21(27)29-13-20(26)24-15-5-3-6-17(11-15)28-2/h3,5-6,9-12H,4,7-8,13H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of [2-(3-methoxyanilino)-2-oxoethyl] 5-(3-chloro-4-methylanilino)-5-oxopentanoate?
[2-(3-methoxyanilino)-2-oxoethyl] 5-(3-chloro-4-methylanilino)-5-oxopentanoate has a molecular weight of 418.88 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyanilino)-2-oxoethyl] 5-(3-chloro-4-methylanilino)-5-oxopentanoate is sourced from PubChem (CID 17261857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).