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

C23H28N4O3 — CID 99196253

IUPAC(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[3-oxo-3-(propylamino)propyl]prop-2-enamide
SMILESCCCNC(=O)CCNC(=O)/C(C#N)=C/c1cc(C)n(-c2ccc(OC)cc2)c1C
InChIInChI=1S/C23H28N4O3/c1-5-11-25-22(28)10-12-26-23(29)19(15-24)14-18-13-16(2)27(17(18)3)20-6-8-21(30-4)9-7-20/h6-9,13-14H,5,10-12H2,1-4H3,(H,25,28)(H,26,29)/b19-14+
InChIKeyGSTAACGNNYALEU-XMHGGMMESA-N
MW408.50 g/mol
LogP3.04
Rot. Bonds9

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

(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[3-oxo-3-(propylamino)propyl]prop-2-enamide (PubChem CID 99196253) 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-[3-oxo-3-(propylamino)propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[3-oxo-3-(propylamino)propyl]prop-2-enamide
PubChem CID99196253
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-[3-oxo-3-(propylamino)propyl]prop-2-enamide
SMILESCCCNC(=O)CCNC(=O)/C(C#N)=C/c1cc(C)n(-c2ccc(OC)cc2)c1C
InChIInChI=1S/C23H28N4O3/c1-5-11-25-22(28)10-12-26-23(29)19(15-24)14-18-13-16(2)27(17(18)3)20-6-8-21(30-4)9-7-20/h6-9,13-14H,5,10-12H2,1-4H3,(H,25,28)(H,26,29)/b19-14+
InChIKeyGSTAACGNNYALEU-XMHGGMMESA-N
XLogP3.04
TPSA96.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
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-[1-oxo-1-(propylamino)propan-2-yl]prop-2-enamide
CID 46540978
(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)-2-cyano-N-[(2,5-dimethoxyphenyl)methyl]-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 34867258
2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 4583182
[2-(ethylamino)-2-oxoethyl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 2486949
(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(thiophen-3-ylmethyl)prop-2-enamide
CID 55688631
(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
(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 52513905
N'-[(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]benzohydrazide
CID 55341721
(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1252492
(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 1351431

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[3-oxo-3-(propylamino)propyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[3-oxo-3-(propylamino)propyl]prop-2-enamide (CID 99196253) is (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[3-oxo-3-(propylamino)propyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[3-oxo-3-(propylamino)propyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[3-oxo-3-(propylamino)propyl]prop-2-enamide is CCCNC(=O)CCNC(=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-[3-oxo-3-(propylamino)propyl]prop-2-enamide?
The InChIKey is GSTAACGNNYALEU-XMHGGMMESA-N. The full InChI is InChI=1S/C23H28N4O3/c1-5-11-25-22(28)10-12-26-23(29)19(15-24)14-18-13-16(2)27(17(18)3)20-6-8-21(30-4)9-7-20/h6-9,13-14H,5,10-12H2,1-4H3,(H,25,28)(H,26,29)/b19-14+.
What are the key properties of (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[3-oxo-3-(propylamino)propyl]prop-2-enamide?
(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[3-oxo-3-(propylamino)propyl]prop-2-enamide has a molecular weight of 408.50 g/mol, XLogP of 3.04, 9 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-[3-oxo-3-(propylamino)propyl]prop-2-enamide is sourced from PubChem (CID 99196253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).