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

C29H30N2O3 — CID 110574907

IUPAC3-[benzyl(methyl)amino]-1-(2-phenylethyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCC(C)Oc1ccc(C2=C(N(C)Cc3ccccc3)C(=O)N(CCc3ccccc3)C2=O)cc1
InChIInChI=1S/C29H30N2O3/c1-21(2)34-25-16-14-24(15-17-25)26-27(30(3)20-23-12-8-5-9-13-23)29(33)31(28(26)32)19-18-22-10-6-4-7-11-22/h4-17,21H,18-20H2,1-3H3
InChIKeyFQQUITMESTWYRW-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.93
Rot. Bonds9

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

3-[benzyl(methyl)amino]-1-(2-phenylethyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (PubChem CID 110574907) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is 3-[benzyl(methyl)amino]-1-(2-phenylethyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(methyl)amino]-1-(2-phenylethyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
PubChem CID110574907
Molecular FormulaC29H30N2O3
Molecular Weight454.57 g/mol
Exact Mass454.23
IUPAC Name3-[benzyl(methyl)amino]-1-(2-phenylethyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCC(C)Oc1ccc(C2=C(N(C)Cc3ccccc3)C(=O)N(CCc3ccccc3)C2=O)cc1
InChIInChI=1S/C29H30N2O3/c1-21(2)34-25-16-14-24(15-17-25)26-27(30(3)20-23-12-8-5-9-13-23)29(33)31(28(26)32)19-18-22-10-6-4-7-11-22/h4-17,21H,18-20H2,1-3H3
InChIKeyFQQUITMESTWYRW-UHFFFAOYSA-N
XLogP4.93
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.93
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-(N-ethylanilino)-1-(2-phenylethyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110574909
3-[benzyl(methyl)amino]-4-(4-fluorophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110543211
3-[benzyl(methyl)amino]-4-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110572767
3-[benzyl(methyl)amino]-4-(4-chlorophenyl)-1-propylpyrrole-2,5-dione
CID 110569609
3-(N-methylanilino)-1-(2-methylpropyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575529
1-(3-butoxypropyl)-3-(N-methylanilino)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575615
3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110564254
3-[benzyl(ethyl)amino]-1-[2-(4-methoxyphenyl)ethyl]-4-phenylpyrrole-2,5-dione
CID 110558856
3-[benzyl(methyl)amino]-4-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]pyrrole-2,5-dione
CID 110569241
3-[benzyl(methyl)amino]-4-(4-chlorophenyl)-1-ethylpyrrole-2,5-dione
CID 110569648
1-[2-(4-methoxyphenyl)ethyl]-3-(N-methylanilino)-4-phenylpyrrole-2,5-dione
CID 110558864
3-(N-methylanilino)-4-(4-propan-2-yloxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110575054

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methyl)amino]-1-(2-phenylethyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(methyl)amino]-1-(2-phenylethyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (CID 110574907) is 3-[benzyl(methyl)amino]-1-(2-phenylethyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(methyl)amino]-1-(2-phenylethyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(methyl)amino]-1-(2-phenylethyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is CC(C)Oc1ccc(C2=C(N(C)Cc3ccccc3)C(=O)N(CCc3ccccc3)C2=O)cc1.
What is the InChIKey of 3-[benzyl(methyl)amino]-1-(2-phenylethyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The InChIKey is FQQUITMESTWYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-21(2)34-25-16-14-24(15-17-25)26-27(30(3)20-23-12-8-5-9-13-23)29(33)31(28(26)32)19-18-22-10-6-4-7-11-22/h4-17,21H,18-20H2,1-3H3.
What are the key properties of 3-[benzyl(methyl)amino]-1-(2-phenylethyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
3-[benzyl(methyl)amino]-1-(2-phenylethyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione has a molecular weight of 454.57 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(methyl)amino]-1-(2-phenylethyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110574907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).