2-O-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C21H24ClN3O6 — CID 2662552

IUPAC2-O-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(C)CC(=O)Nc2ccccc2Cl)c1C
InChIInChI=1S/C21H24ClN3O6/c1-5-30-20(28)18-12(2)19(23-13(18)3)21(29)31-11-17(27)25(4)10-16(26)24-15-9-7-6-8-14(15)22/h6-9,23H,5,10-11H2,1-4H3,(H,24,26)
InChIKeyVCLXULJAPVDLJZ-UHFFFAOYSA-N
MW449.89 g/mol
LogP2.72
Rot. Bonds8

About 2-O-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 2662552) has the molecular formula C21H24ClN3O6 and a molecular weight of 449.89 g/mol. Its IUPAC name is 2-O-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID2662552
Molecular FormulaC21H24ClN3O6
Molecular Weight449.89 g/mol
Exact Mass449.14
IUPAC Name2-O-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(C)CC(=O)Nc2ccccc2Cl)c1C
InChIInChI=1S/C21H24ClN3O6/c1-5-30-20(28)18-12(2)19(23-13(18)3)21(29)31-11-17(27)25(4)10-16(26)24-15-9-7-6-8-14(15)22/h6-9,23H,5,10-11H2,1-4H3,(H,24,26)
InChIKeyVCLXULJAPVDLJZ-UHFFFAOYSA-N
XLogP2.72
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.89
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-O-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 2662552) is 2-O-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(C)CC(=O)Nc2ccccc2Cl)c1C.
What is the InChIKey of 2-O-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is VCLXULJAPVDLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O6/c1-5-30-20(28)18-12(2)19(23-13(18)3)21(29)31-11-17(27)25(4)10-16(26)24-15-9-7-6-8-14(15)22/h6-9,23H,5,10-11H2,1-4H3,(H,24,26).
What are the key properties of 2-O-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 449.89 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 2662552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).