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

C20H27N3O3 — CID 3237746

IUPACethyl 4-[[4-(dimethylamino)phenyl]carbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)Nc2ccc(N(C)C)cc2)c(C)n1CC
InChIInChI=1S/C20H27N3O3/c1-7-23-14(4)17(13(3)18(23)20(25)26-8-2)19(24)21-15-9-11-16(12-10-15)22(5)6/h9-12H,7-8H2,1-6H3,(H,21,24)
InChIKeyGJMWDMYMRHPCED-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.62
Rot. Bonds6

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

ethyl 4-[[4-(dimethylamino)phenyl]carbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 3237746) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is ethyl 4-[[4-(dimethylamino)phenyl]carbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-(dimethylamino)phenyl]carbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
PubChem CID3237746
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Nameethyl 4-[[4-(dimethylamino)phenyl]carbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)Nc2ccc(N(C)C)cc2)c(C)n1CC
InChIInChI=1S/C20H27N3O3/c1-7-23-14(4)17(13(3)18(23)20(25)26-8-2)19(24)21-15-9-11-16(12-10-15)22(5)6/h9-12H,7-8H2,1-6H3,(H,21,24)
InChIKeyGJMWDMYMRHPCED-UHFFFAOYSA-N
XLogP3.62
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(dimethylamino)phenyl]carbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[[4-(dimethylamino)phenyl]carbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (CID 3237746) is ethyl 4-[[4-(dimethylamino)phenyl]carbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[4-(dimethylamino)phenyl]carbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[[4-(dimethylamino)phenyl]carbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)Nc2ccc(N(C)C)cc2)c(C)n1CC.
What is the InChIKey of ethyl 4-[[4-(dimethylamino)phenyl]carbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is GJMWDMYMRHPCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-7-23-14(4)17(13(3)18(23)20(25)26-8-2)19(24)21-15-9-11-16(12-10-15)22(5)6/h9-12H,7-8H2,1-6H3,(H,21,24).
What are the key properties of ethyl 4-[[4-(dimethylamino)phenyl]carbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
ethyl 4-[[4-(dimethylamino)phenyl]carbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(dimethylamino)phenyl]carbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 3237746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).