(2-morpholin-4-yl-2-oxoethyl) 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate

C20H24N2O4 — CID 2118031

IUPAC(2-morpholin-4-yl-2-oxoethyl) 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
SMILESCc1ccc(-n2c(C)cc(C(=O)OCC(=O)N3CCOCC3)c2C)cc1
InChIInChI=1S/C20H24N2O4/c1-14-4-6-17(7-5-14)22-15(2)12-18(16(22)3)20(24)26-13-19(23)21-8-10-25-11-9-21/h4-7,12H,8-11,13H2,1-3H3
InChIKeyMGEZMRBABYDKHU-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.42
Rot. Bonds4

About (2-morpholin-4-yl-2-oxoethyl) 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate

(2-morpholin-4-yl-2-oxoethyl) 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate (PubChem CID 2118031) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is (2-morpholin-4-yl-2-oxoethyl) 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Name(2-morpholin-4-yl-2-oxoethyl) 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
PubChem CID2118031
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name(2-morpholin-4-yl-2-oxoethyl) 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
SMILESCc1ccc(-n2c(C)cc(C(=O)OCC(=O)N3CCOCC3)c2C)cc1
InChIInChI=1S/C20H24N2O4/c1-14-4-6-17(7-5-14)22-15(2)12-18(16(22)3)20(24)26-13-19(23)21-8-10-25-11-9-21/h4-7,12H,8-11,13H2,1-3H3
InChIKeyMGEZMRBABYDKHU-UHFFFAOYSA-N
XLogP2.42
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-morpholin-4-yl-2-oxoethyl) 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate?
The IUPAC name of (2-morpholin-4-yl-2-oxoethyl) 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate (CID 2118031) is (2-morpholin-4-yl-2-oxoethyl) 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate.
What is the SMILES notation for (2-morpholin-4-yl-2-oxoethyl) 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate?
The canonical SMILES for (2-morpholin-4-yl-2-oxoethyl) 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate is Cc1ccc(-n2c(C)cc(C(=O)OCC(=O)N3CCOCC3)c2C)cc1.
What is the InChIKey of (2-morpholin-4-yl-2-oxoethyl) 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate?
The InChIKey is MGEZMRBABYDKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-14-4-6-17(7-5-14)22-15(2)12-18(16(22)3)20(24)26-13-19(23)21-8-10-25-11-9-21/h4-7,12H,8-11,13H2,1-3H3.
What are the key properties of (2-morpholin-4-yl-2-oxoethyl) 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate?
(2-morpholin-4-yl-2-oxoethyl) 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate has a molecular weight of 356.42 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-morpholin-4-yl-2-oxoethyl) 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 2118031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).