ethyl 4-[3-(2,5-dimethoxyanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C20H26N2O5 — CID 50803925

IUPACethyl 4-[3-(2,5-dimethoxyanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CCC(=O)Nc2cc(OC)ccc2OC)c1C
InChIInChI=1S/C20H26N2O5/c1-6-27-20(24)19-12(2)15(13(3)21-19)8-10-18(23)22-16-11-14(25-4)7-9-17(16)26-5/h7,9,11,21H,6,8,10H2,1-5H3,(H,22,23)
InChIKeyGDMCVRBQFGTPQU-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.40
Rot. Bonds8

About ethyl 4-[3-(2,5-dimethoxyanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[3-(2,5-dimethoxyanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 50803925) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is ethyl 4-[3-(2,5-dimethoxyanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2,5-dimethoxyanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID50803925
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Nameethyl 4-[3-(2,5-dimethoxyanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CCC(=O)Nc2cc(OC)ccc2OC)c1C
InChIInChI=1S/C20H26N2O5/c1-6-27-20(24)19-12(2)15(13(3)21-19)8-10-18(23)22-16-11-14(25-4)7-9-17(16)26-5/h7,9,11,21H,6,8,10H2,1-5H3,(H,22,23)
InChIKeyGDMCVRBQFGTPQU-UHFFFAOYSA-N
XLogP3.40
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[3-(2,5-difluoroanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 50803779
ethyl 4-[3-(2,6-dimethylanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 50804125
N,N'-bis(2,5-dimethoxyphenyl)butanediamide
CID 1011774
2-O-ethyl 4-O-[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2601280
ethyl 3-(2,5-dimethoxyanilino)-3-oxopropanoate
CID 12866654
N-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)propanamide
CID 16876325
N-(2,5-dimethoxyphenyl)-3-(2-methyl-1,3-oxazol-4-yl)propanamide
CID 110679301
3-(3,4-diethoxyphenyl)-N-(2,5-dimethoxyphenyl)propanamide
CID 92677057
N-(2,5-dimethoxyphenyl)-3-(4-sulfamoylphenyl)propanamide
CID 39755109
N-(2,5-dimethoxyphenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 113212208
2-O-[(2,5-dimethoxyphenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8572870
4-O-ethyl 2-O-[2-(2-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483229

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2,5-dimethoxyanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[3-(2,5-dimethoxyanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 50803925) is ethyl 4-[3-(2,5-dimethoxyanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2,5-dimethoxyanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[3-(2,5-dimethoxyanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CCC(=O)Nc2cc(OC)ccc2OC)c1C.
What is the InChIKey of ethyl 4-[3-(2,5-dimethoxyanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is GDMCVRBQFGTPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-6-27-20(24)19-12(2)15(13(3)21-19)8-10-18(23)22-16-11-14(25-4)7-9-17(16)26-5/h7,9,11,21H,6,8,10H2,1-5H3,(H,22,23).
What are the key properties of ethyl 4-[3-(2,5-dimethoxyanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[3-(2,5-dimethoxyanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2,5-dimethoxyanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 50803925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).