[2-(2-methylpropylamino)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate

C20H25ClN2O4 — CID 7175363

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCOc1ccc(Cl)cc1-n1c(C)cc(C(=O)OCC(=O)NCC(C)C)c1C
InChIInChI=1S/C20H25ClN2O4/c1-12(2)10-22-19(24)11-27-20(25)16-8-13(3)23(14(16)4)17-9-15(21)6-7-18(17)26-5/h6-9,12H,10-11H2,1-5H3,(H,22,24)
InChIKeyFYYBSISTTHAORO-UHFFFAOYSA-N
MW392.88 g/mol
LogP3.69
Rot. Bonds7

About [2-(2-methylpropylamino)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate

[2-(2-methylpropylamino)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 7175363) has the molecular formula C20H25ClN2O4 and a molecular weight of 392.88 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
PubChem CID7175363
Molecular FormulaC20H25ClN2O4
Molecular Weight392.88 g/mol
Exact Mass392.15
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCOc1ccc(Cl)cc1-n1c(C)cc(C(=O)OCC(=O)NCC(C)C)c1C
InChIInChI=1S/C20H25ClN2O4/c1-12(2)10-22-19(24)11-27-20(25)16-8-13(3)23(14(16)4)17-9-15(21)6-7-18(17)26-5/h6-9,12H,10-11H2,1-5H3,(H,22,24)
InChIKeyFYYBSISTTHAORO-UHFFFAOYSA-N
XLogP3.69
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.88
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

(2-amino-2-oxoethyl) 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 2444914
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 40556056
[2-oxo-2-(4-sulfamoylanilino)ethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 2387786
[2-(4-fluorophenyl)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7175381
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7175387
(4-fluorophenyl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7175379
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2647912
(5-methoxycarbonylfuran-2-yl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7175370
(4-cyanophenyl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7175377
[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 4052618
1,3-benzodioxol-5-ylmethyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7175375
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 51565770

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate (CID 7175363) is [2-(2-methylpropylamino)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate is COc1ccc(Cl)cc1-n1c(C)cc(C(=O)OCC(=O)NCC(C)C)c1C.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is FYYBSISTTHAORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O4/c1-12(2)10-22-19(24)11-27-20(25)16-8-13(3)23(14(16)4)17-9-15(21)6-7-18(17)26-5/h6-9,12H,10-11H2,1-5H3,(H,22,24).
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate?
[2-(2-methylpropylamino)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 392.88 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 7175363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).