ethyl 5-[2-(5-acetamido-2-methoxyanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C21H27N3O5 — CID 4964177

IUPACethyl 5-[2-(5-acetamido-2-methoxyanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(C)Nc2cc(NC(C)=O)ccc2OC)c1C
InChIInChI=1S/C21H27N3O5/c1-7-29-21(27)18-11(2)19(23-12(18)3)20(26)13(4)22-16-10-15(24-14(5)25)8-9-17(16)28-6/h8-10,13,22-23H,7H2,1-6H3,(H,24,25)
InChIKeyRZESEXSFOOSTOA-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.46
Rot. Bonds8

About ethyl 5-[2-(5-acetamido-2-methoxyanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-(5-acetamido-2-methoxyanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 4964177) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is ethyl 5-[2-(5-acetamido-2-methoxyanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(5-acetamido-2-methoxyanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID4964177
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Nameethyl 5-[2-(5-acetamido-2-methoxyanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(C)Nc2cc(NC(C)=O)ccc2OC)c1C
InChIInChI=1S/C21H27N3O5/c1-7-29-21(27)18-11(2)19(23-12(18)3)20(26)13(4)22-16-10-15(24-14(5)25)8-9-17(16)28-6/h8-10,13,22-23H,7H2,1-6H3,(H,24,25)
InChIKeyRZESEXSFOOSTOA-UHFFFAOYSA-N
XLogP3.46
TPSA109.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[(2R)-2-(2-methoxyanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7986611
ethyl 5-[(2R)-2-[3-(dimethylsulfamoyl)-4-methoxyanilino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 25394416
methyl 5-[2-(5-chloro-2-methoxyanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4876296
propan-2-yl 5-[(5-acetamido-2-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 36554284
ethyl 2,4-dimethyl-5-[(2S)-2-(2-phenoxyanilino)propanoyl]-1H-pyrrole-3-carboxylate
CID 7937453
ethyl 5-[(2R)-2-(3-chloroanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 41260449
2-O-[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634356
methyl 5-[2-(4-acetamido-3-chloroanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 24614962
ethyl 5-[(E)-N-[(3,4-dimethoxyphenyl)carbamothioylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135577408
(2R)-2-(5-acetamido-2-methoxyanilino)-N-(4-acetamidophenyl)propanamide
CID 9329057
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(5-chloro-2,4-dimethoxyanilino)propan-1-one
CID 8644875
2-O-ethyl 4-O-[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2601280

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(5-acetamido-2-methoxyanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(5-acetamido-2-methoxyanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 4964177) is ethyl 5-[2-(5-acetamido-2-methoxyanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(5-acetamido-2-methoxyanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(5-acetamido-2-methoxyanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)C(C)Nc2cc(NC(C)=O)ccc2OC)c1C.
What is the InChIKey of ethyl 5-[2-(5-acetamido-2-methoxyanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is RZESEXSFOOSTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-7-29-21(27)18-11(2)19(23-12(18)3)20(26)13(4)22-16-10-15(24-14(5)25)8-9-17(16)28-6/h8-10,13,22-23H,7H2,1-6H3,(H,24,25).
What are the key properties of ethyl 5-[2-(5-acetamido-2-methoxyanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-(5-acetamido-2-methoxyanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(5-acetamido-2-methoxyanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 4964177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).