(Z)-2-cyano-3-(2,4-diethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide

C20H23N3O3 — CID 126381571

IUPAC(Z)-2-cyano-3-(2,4-diethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
SMILESCCOc1ccc(/C=C(/C#N)C(=O)Nn2c(C)ccc2C)c(OCC)c1
InChIInChI=1S/C20H23N3O3/c1-5-25-18-10-9-16(19(12-18)26-6-2)11-17(13-21)20(24)22-23-14(3)7-8-15(23)4/h7-12H,5-6H2,1-4H3,(H,22,24)/b17-11-
InChIKeyDGRLNNRJKIILNO-BOPFTXTBSA-N
MW353.42 g/mol
LogP3.58
Rot. Bonds7

About (Z)-2-cyano-3-(2,4-diethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide

(Z)-2-cyano-3-(2,4-diethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide (PubChem CID 126381571) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2,4-diethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2,4-diethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
PubChem CID126381571
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name(Z)-2-cyano-3-(2,4-diethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
SMILESCCOc1ccc(/C=C(/C#N)C(=O)Nn2c(C)ccc2C)c(OCC)c1
InChIInChI=1S/C20H23N3O3/c1-5-25-18-10-9-16(19(12-18)26-6-2)11-17(13-21)20(24)22-23-14(3)7-8-15(23)4/h7-12H,5-6H2,1-4H3,(H,22,24)/b17-11-
InChIKeyDGRLNNRJKIILNO-BOPFTXTBSA-N
XLogP3.58
TPSA76.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-(3,4-diethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126390939
(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enamide
CID 1494494
(Z)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126382219
(Z)-3-(2,4-diethoxyphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
CID 126382500
ethyl 2-[[(E)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 17268445
(E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enamide
CID 28701335
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-(4-ethoxy-2-hydroxyphenyl)prop-2-enamide
CID 2414218
2-cyano-N-(2,6-dimethylphenyl)-3-(4-ethoxy-2-hydroxyphenyl)prop-2-enamide
CID 3631827
(Z)-2-cyano-N-(2,6-dimethylphenyl)-3-(4-ethoxy-2-hydroxyphenyl)prop-2-enamide
CID 2414220
(Z)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 126387266
(Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126389334
(Z)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126382364

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2,4-diethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2,4-diethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide (CID 126381571) is (Z)-2-cyano-3-(2,4-diethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2,4-diethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2,4-diethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide is CCOc1ccc(/C=C(/C#N)C(=O)Nn2c(C)ccc2C)c(OCC)c1.
What is the InChIKey of (Z)-2-cyano-3-(2,4-diethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide?
The InChIKey is DGRLNNRJKIILNO-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-5-25-18-10-9-16(19(12-18)26-6-2)11-17(13-21)20(24)22-23-14(3)7-8-15(23)4/h7-12H,5-6H2,1-4H3,(H,22,24)/b17-11-.
What are the key properties of (Z)-2-cyano-3-(2,4-diethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide?
(Z)-2-cyano-3-(2,4-diethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide has a molecular weight of 353.42 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2,4-diethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide is sourced from PubChem (CID 126381571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).