3-[benzyl(ethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione

C28H36N2O3 — CID 110551154

IUPAC3-[benzyl(ethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione
SMILESCCCCCN1C(=O)C(c2ccc(OCC(C)C)cc2)=C(N(CC)Cc2ccccc2)C1=O
InChIInChI=1S/C28H36N2O3/c1-5-7-11-18-30-27(31)25(23-14-16-24(17-15-23)33-20-21(3)4)26(28(30)32)29(6-2)19-22-12-9-8-10-13-22/h8-10,12-17,21H,5-7,11,18-20H2,1-4H3
InChIKeyPOXLKRWKTJOANV-UHFFFAOYSA-N
MW448.61 g/mol
LogP5.51
Rot. Bonds12

About 3-[benzyl(ethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione

3-[benzyl(ethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione (PubChem CID 110551154) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is 3-[benzyl(ethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(ethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione
PubChem CID110551154
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC Name3-[benzyl(ethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione
SMILESCCCCCN1C(=O)C(c2ccc(OCC(C)C)cc2)=C(N(CC)Cc2ccccc2)C1=O
InChIInChI=1S/C28H36N2O3/c1-5-7-11-18-30-27(31)25(23-14-16-24(17-15-23)33-20-21(3)4)26(28(30)32)29(6-2)19-22-12-9-8-10-13-22/h8-10,12-17,21H,5-7,11,18-20H2,1-4H3
InChIKeyPOXLKRWKTJOANV-UHFFFAOYSA-N
XLogP5.51
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[benzyl(ethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione
CID 110551216
3-[benzyl(ethyl)amino]-1-(2-methoxyethyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551322
3-[benzyl(ethyl)amino]-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione
CID 110541245
3-[benzyl(ethyl)amino]-4-(4-ethoxyphenyl)-1-ethylpyrrole-2,5-dione
CID 110546629
3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione
CID 110551156
3-[4-(2-methylpropoxy)phenyl]-1-pentyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110551164
3-(N-ethylanilino)-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551433
3-chloro-1-decyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110582527
1-butyl-3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551186
3-[benzyl(ethyl)amino]-1-[2-(4-methoxyphenyl)ethyl]-4-phenylpyrrole-2,5-dione
CID 110558856
3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110544202
3-(4-ethoxyphenyl)-4-(N-methylanilino)-1-pentylpyrrole-2,5-dione
CID 110546523

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(ethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(ethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione (CID 110551154) is 3-[benzyl(ethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(ethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(ethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione is CCCCCN1C(=O)C(c2ccc(OCC(C)C)cc2)=C(N(CC)Cc2ccccc2)C1=O.
What is the InChIKey of 3-[benzyl(ethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione?
The InChIKey is POXLKRWKTJOANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O3/c1-5-7-11-18-30-27(31)25(23-14-16-24(17-15-23)33-20-21(3)4)26(28(30)32)29(6-2)19-22-12-9-8-10-13-22/h8-10,12-17,21H,5-7,11,18-20H2,1-4H3.
What are the key properties of 3-[benzyl(ethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione?
3-[benzyl(ethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione has a molecular weight of 448.61 g/mol, XLogP of 5.51, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(ethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione is sourced from PubChem (CID 110551154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).