2-O-[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C22H25N3O5 — CID 17393526

IUPAC2-O-[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OC(C)C(=O)N(CCC#N)c2ccccc2)c1C
InChIInChI=1S/C22H25N3O5/c1-5-29-21(27)18-14(2)19(24-15(18)3)22(28)30-16(4)20(26)25(13-9-12-23)17-10-7-6-8-11-17/h6-8,10-11,16,24H,5,9,13H2,1-4H3
InChIKeyAHFHBGCMCOTZGF-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.30
Rot. Bonds8

About 2-O-[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 17393526) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-O-[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID17393526
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name2-O-[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OC(C)C(=O)N(CCC#N)c2ccccc2)c1C
InChIInChI=1S/C22H25N3O5/c1-5-29-21(27)18-14(2)19(24-15(18)3)22(28)30-16(4)20(26)25(13-9-12-23)17-10-7-6-8-11-17/h6-8,10-11,16,24H,5,9,13H2,1-4H3
InChIKeyAHFHBGCMCOTZGF-UHFFFAOYSA-N
XLogP3.30
TPSA112.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-O-[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate
CID 55704169
4-O-methyl 2-O-[1-(N-methylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 17399935
[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634660
ethyl 5-[ethyl(phenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46545897
ethyl 4-[butyl(phenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3243958
[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate
CID 99799797
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 46795139
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2663361
[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate
CID 8663665
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 42900205
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
CID 42973921
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] quinoline-8-carboxylate
CID 71851480

Frequently Asked Questions

What is the IUPAC name of 2-O-[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 17393526) is 2-O-[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)OC(C)C(=O)N(CCC#N)c2ccccc2)c1C.
What is the InChIKey of 2-O-[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is AHFHBGCMCOTZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-5-29-21(27)18-14(2)19(24-15(18)3)22(28)30-16(4)20(26)25(13-9-12-23)17-10-7-6-8-11-17/h6-8,10-11,16,24H,5,9,13H2,1-4H3.
What are the key properties of 2-O-[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 411.46 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 17393526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).