2-cyano-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-(2-methoxyphenyl)-3-oxopropanamide

C19H21N3O3 — CID 122160074

IUPAC2-cyano-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-(2-methoxyphenyl)-3-oxopropanamide
SMILESCCn1c(C)cc(C(=O)C(C#N)C(=O)Nc2ccccc2OC)c1C
InChIInChI=1S/C19H21N3O3/c1-5-22-12(2)10-14(13(22)3)18(23)15(11-20)19(24)21-16-8-6-7-9-17(16)25-4/h6-10,15H,5H2,1-4H3,(H,21,24)
InChIKeyCYESIGSWPGZWKC-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.09
Rot. Bonds6

About 2-cyano-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-(2-methoxyphenyl)-3-oxopropanamide

2-cyano-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-(2-methoxyphenyl)-3-oxopropanamide (PubChem CID 122160074) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-cyano-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-(2-methoxyphenyl)-3-oxopropanamide.

Molecular Properties

Compound Name2-cyano-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-(2-methoxyphenyl)-3-oxopropanamide
PubChem CID122160074
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name2-cyano-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-(2-methoxyphenyl)-3-oxopropanamide
SMILESCCn1c(C)cc(C(=O)C(C#N)C(=O)Nc2ccccc2OC)c1C
InChIInChI=1S/C19H21N3O3/c1-5-22-12(2)10-14(13(22)3)18(23)15(11-20)19(24)21-16-8-6-7-9-17(16)25-4/h6-10,15H,5H2,1-4H3,(H,21,24)
InChIKeyCYESIGSWPGZWKC-UHFFFAOYSA-N
XLogP3.09
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-cyano-N-(2-methoxyphenyl)-3-(1-methylindol-3-yl)-3-oxopropanamide
CID 98305933
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8993770
3-cyano-N-(2-methoxyphenyl)-2-methylpropanamide
CID 82114035
(2R)-2-cyano-3-(3,4-dimethylphenyl)-N-(2-ethoxyphenyl)-3-oxopropanamide
CID 98450338
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911944
(2S)-2-cyano-N-(2-methoxyphenyl)-3-(4-methylphenyl)propanamide
CID 763342
2-(4-cyano-5-methyltriazol-1-yl)-N-(2-methoxyphenyl)propanamide
CID 82202032
(2R)-N-(2-chlorophenyl)-2-cyano-4-(2-methoxyphenyl)-3-oxobutanamide
CID 98450255
1-(1-cyanoethyl)-3-(2-methoxyphenyl)urea
CID 60969499
2-[[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-propylamino]-N-(2-methoxyphenyl)acetamide
CID 78818986
1-(3-cyanopropyl)-3-(2-methoxyphenyl)urea
CID 62666828
N-(2-methoxyphenyl)-2-propylpentanamide
CID 2995533

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-(2-methoxyphenyl)-3-oxopropanamide?
The IUPAC name of 2-cyano-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-(2-methoxyphenyl)-3-oxopropanamide (CID 122160074) is 2-cyano-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-(2-methoxyphenyl)-3-oxopropanamide.
What is the SMILES notation for 2-cyano-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-(2-methoxyphenyl)-3-oxopropanamide?
The canonical SMILES for 2-cyano-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-(2-methoxyphenyl)-3-oxopropanamide is CCn1c(C)cc(C(=O)C(C#N)C(=O)Nc2ccccc2OC)c1C.
What is the InChIKey of 2-cyano-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-(2-methoxyphenyl)-3-oxopropanamide?
The InChIKey is CYESIGSWPGZWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-5-22-12(2)10-14(13(22)3)18(23)15(11-20)19(24)21-16-8-6-7-9-17(16)25-4/h6-10,15H,5H2,1-4H3,(H,21,24).
What are the key properties of 2-cyano-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-(2-methoxyphenyl)-3-oxopropanamide?
2-cyano-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-(2-methoxyphenyl)-3-oxopropanamide has a molecular weight of 339.40 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-(2-methoxyphenyl)-3-oxopropanamide is sourced from PubChem (CID 122160074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).