ethyl 4-[(3,5-dimethylphenyl)carbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

C20H26N2O3 — CID 20879123

IUPACethyl 4-[(3,5-dimethylphenyl)carbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)Nc2cc(C)cc(C)c2)c(C)n1CC
InChIInChI=1S/C20H26N2O3/c1-7-22-15(6)17(14(5)18(22)20(24)25-8-2)19(23)21-16-10-12(3)9-13(4)11-16/h9-11H,7-8H2,1-6H3,(H,21,23)
InChIKeyQDPRTKMDUCJNRK-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.17
Rot. Bonds5

About ethyl 4-[(3,5-dimethylphenyl)carbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

ethyl 4-[(3,5-dimethylphenyl)carbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 20879123) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is ethyl 4-[(3,5-dimethylphenyl)carbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3,5-dimethylphenyl)carbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
PubChem CID20879123
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Nameethyl 4-[(3,5-dimethylphenyl)carbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)Nc2cc(C)cc(C)c2)c(C)n1CC
InChIInChI=1S/C20H26N2O3/c1-7-22-15(6)17(14(5)18(22)20(24)25-8-2)19(23)21-16-10-12(3)9-13(4)11-16/h9-11H,7-8H2,1-6H3,(H,21,23)
InChIKeyQDPRTKMDUCJNRK-UHFFFAOYSA-N
XLogP4.17
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3,5-dimethylphenyl)carbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(3,5-dimethylphenyl)carbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (CID 20879123) is ethyl 4-[(3,5-dimethylphenyl)carbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(3,5-dimethylphenyl)carbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(3,5-dimethylphenyl)carbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)Nc2cc(C)cc(C)c2)c(C)n1CC.
What is the InChIKey of ethyl 4-[(3,5-dimethylphenyl)carbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is QDPRTKMDUCJNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-7-22-15(6)17(14(5)18(22)20(24)25-8-2)19(23)21-16-10-12(3)9-13(4)11-16/h9-11H,7-8H2,1-6H3,(H,21,23).
What are the key properties of ethyl 4-[(3,5-dimethylphenyl)carbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
ethyl 4-[(3,5-dimethylphenyl)carbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3,5-dimethylphenyl)carbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 20879123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).