3-[benzyl(ethyl)amino]-4-(4-methylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione

C29H30N2O3 — CID 110574152

IUPAC3-[benzyl(ethyl)amino]-4-(4-methylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCCN(Cc1ccccc1)C1=C(c2ccc(C)cc2)C(=O)N(c2ccc(OC(C)C)cc2)C1=O
InChIInChI=1S/C29H30N2O3/c1-5-30(19-22-9-7-6-8-10-22)27-26(23-13-11-21(4)12-14-23)28(32)31(29(27)33)24-15-17-25(18-16-24)34-20(2)3/h6-18,20H,5,19H2,1-4H3
InChIKeyATULPQLZVBVYML-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.59
Rot. Bonds8

About 3-[benzyl(ethyl)amino]-4-(4-methylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione

3-[benzyl(ethyl)amino]-4-(4-methylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (PubChem CID 110574152) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is 3-[benzyl(ethyl)amino]-4-(4-methylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(ethyl)amino]-4-(4-methylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
PubChem CID110574152
Molecular FormulaC29H30N2O3
Molecular Weight454.57 g/mol
Exact Mass454.23
IUPAC Name3-[benzyl(ethyl)amino]-4-(4-methylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCCN(Cc1ccccc1)C1=C(c2ccc(C)cc2)C(=O)N(c2ccc(OC(C)C)cc2)C1=O
InChIInChI=1S/C29H30N2O3/c1-5-30(19-22-9-7-6-8-10-22)27-26(23-13-11-21(4)12-14-23)28(32)31(29(27)33)24-15-17-25(18-16-24)34-20(2)3/h6-18,20H,5,19H2,1-4H3
InChIKeyATULPQLZVBVYML-UHFFFAOYSA-N
XLogP5.59
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[benzyl(ethyl)amino]-1-(3,5-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571586
3-[benzyl(ethyl)amino]-1-(4-ethoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110560882
3-[benzyl(ethyl)amino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110560487
3-[benzyl(ethyl)amino]-4-(4-chlorophenyl)-1-phenylpyrrole-2,5-dione
CID 110570813
3-[benzyl(ethyl)amino]-4-(3,4-dimethylphenyl)-1-(4-ethylphenyl)pyrrole-2,5-dione
CID 110549996
3-[benzyl(ethyl)amino]-1-ethyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572443
3-[benzyl(ethyl)amino]-1-(3,4-dimethoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110561484
3-[benzyl(ethyl)amino]-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542001
1-(4-chlorophenyl)-3-(N-methylanilino)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110576010
3-(N-methylanilino)-4-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110576170
3-[benzyl(ethyl)amino]-1-(5-chloro-2-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573570
3-[benzyl(ethyl)amino]-1-(3-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544567

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(ethyl)amino]-4-(4-methylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(ethyl)amino]-4-(4-methylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (CID 110574152) is 3-[benzyl(ethyl)amino]-4-(4-methylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(ethyl)amino]-4-(4-methylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(ethyl)amino]-4-(4-methylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is CCN(Cc1ccccc1)C1=C(c2ccc(C)cc2)C(=O)N(c2ccc(OC(C)C)cc2)C1=O.
What is the InChIKey of 3-[benzyl(ethyl)amino]-4-(4-methylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The InChIKey is ATULPQLZVBVYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-5-30(19-22-9-7-6-8-10-22)27-26(23-13-11-21(4)12-14-23)28(32)31(29(27)33)24-15-17-25(18-16-24)34-20(2)3/h6-18,20H,5,19H2,1-4H3.
What are the key properties of 3-[benzyl(ethyl)amino]-4-(4-methylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
3-[benzyl(ethyl)amino]-4-(4-methylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione has a molecular weight of 454.57 g/mol, XLogP of 5.59, 8 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-methylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110574152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).