[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate

C18H21ClN2O3 — CID 8911694

IUPAC[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCn1c(C)cc(C(=O)OCC(=O)Nc2cccc(Cl)c2C)c1C
InChIInChI=1S/C18H21ClN2O3/c1-5-21-11(2)9-14(13(21)4)18(23)24-10-17(22)20-16-8-6-7-15(19)12(16)3/h6-9H,5,10H2,1-4H3,(H,20,22)
InChIKeyNJZOXXURPXFWTE-UHFFFAOYSA-N
MW348.83 g/mol
LogP3.88
Rot. Bonds5

About [2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 8911694) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID8911694
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCn1c(C)cc(C(=O)OCC(=O)Nc2cccc(Cl)c2C)c1C
InChIInChI=1S/C18H21ClN2O3/c1-5-21-11(2)9-14(13(21)4)18(23)24-10-17(22)20-16-8-6-7-15(19)12(16)3/h6-9H,5,10H2,1-4H3,(H,20,22)
InChIKeyNJZOXXURPXFWTE-UHFFFAOYSA-N
XLogP3.88
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[2-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 46611159
[2-(2,4-dichloroanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911809
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911634
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7485087
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911786
[2-(3-methylsulfonylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8993682
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2536642
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8913060
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7812297
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7229184
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855049
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911807

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate (CID 8911694) is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate is CCn1c(C)cc(C(=O)OCC(=O)Nc2cccc(Cl)c2C)c1C.
What is the InChIKey of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is NJZOXXURPXFWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3/c1-5-21-11(2)9-14(13(21)4)18(23)24-10-17(22)20-16-8-6-7-15(19)12(16)3/h6-9H,5,10H2,1-4H3,(H,20,22).
What are the key properties of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 348.83 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 8911694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).