(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[1-oxo-1-(propylamino)propan-2-yl]prop-2-enamide

C23H28N4O3 — CID 46540978

IUPAC(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[1-oxo-1-(propylamino)propan-2-yl]prop-2-enamide
SMILESCCCNC(=O)C(C)NC(=O)/C(C#N)=C/c1cc(C)n(-c2ccc(OC)cc2)c1C
InChIInChI=1S/C23H28N4O3/c1-6-11-25-22(28)16(3)26-23(29)19(14-24)13-18-12-15(2)27(17(18)4)20-7-9-21(30-5)10-8-20/h7-10,12-13,16H,6,11H2,1-5H3,(H,25,28)(H,26,29)/b19-13+
InChIKeyBSESZDJQYHDBQH-CPNJWEJPSA-N
MW408.50 g/mol
LogP3.04
Rot. Bonds8

About (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[1-oxo-1-(propylamino)propan-2-yl]prop-2-enamide

(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[1-oxo-1-(propylamino)propan-2-yl]prop-2-enamide (PubChem CID 46540978) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[1-oxo-1-(propylamino)propan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[1-oxo-1-(propylamino)propan-2-yl]prop-2-enamide
PubChem CID46540978
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[1-oxo-1-(propylamino)propan-2-yl]prop-2-enamide
SMILESCCCNC(=O)C(C)NC(=O)/C(C#N)=C/c1cc(C)n(-c2ccc(OC)cc2)c1C
InChIInChI=1S/C23H28N4O3/c1-6-11-25-22(28)16(3)26-23(29)19(14-24)13-18-12-15(2)27(17(18)4)20-7-9-21(30-5)10-8-20/h7-10,12-13,16H,6,11H2,1-5H3,(H,25,28)(H,26,29)/b19-13+
InChIKeyBSESZDJQYHDBQH-CPNJWEJPSA-N
XLogP3.04
TPSA96.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[3-oxo-3-(propylamino)propyl]prop-2-enamide
CID 99196253
[1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 46811202
2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 4583182
(E)-2-cyano-N-[(2,5-dimethoxyphenyl)methyl]-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 34867258
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 40974025
N'-[(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]benzohydrazide
CID 55341721
[(2S)-1-methoxy-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 26201730
(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 170914281
(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 46597811
(E)-3-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 6067937
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 126380096
(E)-2-cyano-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1274803

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[1-oxo-1-(propylamino)propan-2-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[1-oxo-1-(propylamino)propan-2-yl]prop-2-enamide (CID 46540978) is (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[1-oxo-1-(propylamino)propan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[1-oxo-1-(propylamino)propan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[1-oxo-1-(propylamino)propan-2-yl]prop-2-enamide is CCCNC(=O)C(C)NC(=O)/C(C#N)=C/c1cc(C)n(-c2ccc(OC)cc2)c1C.
What is the InChIKey of (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[1-oxo-1-(propylamino)propan-2-yl]prop-2-enamide?
The InChIKey is BSESZDJQYHDBQH-CPNJWEJPSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-6-11-25-22(28)16(3)26-23(29)19(14-24)13-18-12-15(2)27(17(18)4)20-7-9-21(30-5)10-8-20/h7-10,12-13,16H,6,11H2,1-5H3,(H,25,28)(H,26,29)/b19-13+.
What are the key properties of (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[1-oxo-1-(propylamino)propan-2-yl]prop-2-enamide?
(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[1-oxo-1-(propylamino)propan-2-yl]prop-2-enamide has a molecular weight of 408.50 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[1-oxo-1-(propylamino)propan-2-yl]prop-2-enamide is sourced from PubChem (CID 46540978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).