3-(4-ethoxyphenyl)-4-(3-methylpiperidin-1-yl)-1-prop-2-enylpyrrole-2,5-dione

C21H26N2O3 — CID 110547043

IUPAC3-(4-ethoxyphenyl)-4-(3-methylpiperidin-1-yl)-1-prop-2-enylpyrrole-2,5-dione
SMILESC=CCN1C(=O)C(c2ccc(OCC)cc2)=C(N2CCCC(C)C2)C1=O
InChIInChI=1S/C21H26N2O3/c1-4-12-23-20(24)18(16-8-10-17(11-9-16)26-5-2)19(21(23)25)22-13-6-7-15(3)14-22/h4,8-11,15H,1,5-7,12-14H2,2-3H3
InChIKeyKEBHLPJQBNEBCU-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.08
Rot. Bonds6

About 3-(4-ethoxyphenyl)-4-(3-methylpiperidin-1-yl)-1-prop-2-enylpyrrole-2,5-dione

3-(4-ethoxyphenyl)-4-(3-methylpiperidin-1-yl)-1-prop-2-enylpyrrole-2,5-dione (PubChem CID 110547043) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-4-(3-methylpiperidin-1-yl)-1-prop-2-enylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-4-(3-methylpiperidin-1-yl)-1-prop-2-enylpyrrole-2,5-dione
PubChem CID110547043
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name3-(4-ethoxyphenyl)-4-(3-methylpiperidin-1-yl)-1-prop-2-enylpyrrole-2,5-dione
SMILESC=CCN1C(=O)C(c2ccc(OCC)cc2)=C(N2CCCC(C)C2)C1=O
InChIInChI=1S/C21H26N2O3/c1-4-12-23-20(24)18(16-8-10-17(11-9-16)26-5-2)19(21(23)25)22-13-6-7-15(3)14-22/h4,8-11,15H,1,5-7,12-14H2,2-3H3
InChIKeyKEBHLPJQBNEBCU-UHFFFAOYSA-N
XLogP3.08
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(4-ethoxyphenyl)-1-(2-methoxyethyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110546689
3-(2,6-dimethylmorpholin-4-yl)-1-prop-2-enyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577084
3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110547407
1-[(4-methylphenyl)methyl]-3-(3-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110550998
3-(3-methylpiperidin-1-yl)-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110576489
1-(3-butoxypropyl)-3-(3-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575607
3-(3-methylpiperidin-1-yl)-1-octyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575669
3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)-1-octylpyrrole-2,5-dione
CID 110547175
3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110543269
3-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110547106
3-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110547102
3-(4-ethoxyphenyl)-1-(oxolan-2-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110546322

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-4-(3-methylpiperidin-1-yl)-1-prop-2-enylpyrrole-2,5-dione?
The IUPAC name of 3-(4-ethoxyphenyl)-4-(3-methylpiperidin-1-yl)-1-prop-2-enylpyrrole-2,5-dione (CID 110547043) is 3-(4-ethoxyphenyl)-4-(3-methylpiperidin-1-yl)-1-prop-2-enylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-ethoxyphenyl)-4-(3-methylpiperidin-1-yl)-1-prop-2-enylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-ethoxyphenyl)-4-(3-methylpiperidin-1-yl)-1-prop-2-enylpyrrole-2,5-dione is C=CCN1C(=O)C(c2ccc(OCC)cc2)=C(N2CCCC(C)C2)C1=O.
What is the InChIKey of 3-(4-ethoxyphenyl)-4-(3-methylpiperidin-1-yl)-1-prop-2-enylpyrrole-2,5-dione?
The InChIKey is KEBHLPJQBNEBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-4-12-23-20(24)18(16-8-10-17(11-9-16)26-5-2)19(21(23)25)22-13-6-7-15(3)14-22/h4,8-11,15H,1,5-7,12-14H2,2-3H3.
What are the key properties of 3-(4-ethoxyphenyl)-4-(3-methylpiperidin-1-yl)-1-prop-2-enylpyrrole-2,5-dione?
3-(4-ethoxyphenyl)-4-(3-methylpiperidin-1-yl)-1-prop-2-enylpyrrole-2,5-dione has a molecular weight of 354.45 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-4-(3-methylpiperidin-1-yl)-1-prop-2-enylpyrrole-2,5-dione is sourced from PubChem (CID 110547043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).