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

C20H24ClN3O4 — CID 4792163

IUPACethyl 5-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CN(C)CC(=O)Nc2ccccc2Cl)c1C
InChIInChI=1S/C20H24ClN3O4/c1-5-28-20(27)18-12(2)19(22-13(18)3)16(25)10-24(4)11-17(26)23-15-9-7-6-8-14(15)21/h6-9,22H,5,10-11H2,1-4H3,(H,23,26)
InChIKeyDCONBLSYPROAFL-UHFFFAOYSA-N
MW405.88 g/mol
LogP3.21
Rot. Bonds8

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

ethyl 5-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 4792163) has the molecular formula C20H24ClN3O4 and a molecular weight of 405.88 g/mol. Its IUPAC name is ethyl 5-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID4792163
Molecular FormulaC20H24ClN3O4
Molecular Weight405.88 g/mol
Exact Mass405.15
IUPAC Nameethyl 5-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CN(C)CC(=O)Nc2ccccc2Cl)c1C
InChIInChI=1S/C20H24ClN3O4/c1-5-28-20(27)18-12(2)19(22-13(18)3)16(25)10-24(4)11-17(26)23-15-9-7-6-8-14(15)21/h6-9,22H,5,10-11H2,1-4H3,(H,23,26)
InChIKeyDCONBLSYPROAFL-UHFFFAOYSA-N
XLogP3.21
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 4792163) is ethyl 5-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)CN(C)CC(=O)Nc2ccccc2Cl)c1C.
What is the InChIKey of ethyl 5-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is DCONBLSYPROAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O4/c1-5-28-20(27)18-12(2)19(22-13(18)3)16(25)10-24(4)11-17(26)23-15-9-7-6-8-14(15)21/h6-9,22H,5,10-11H2,1-4H3,(H,23,26).
What are the key properties of ethyl 5-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 405.88 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 4792163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).