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

C25H30N2O3 — CID 110572767

IUPAC3-[benzyl(methyl)amino]-4-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N(C)Cc3ccccc3)C(=O)N(CCCOC(C)C)C2=O)cc1
InChIInChI=1S/C25H30N2O3/c1-18(2)30-16-8-15-27-24(28)22(21-13-11-19(3)12-14-21)23(25(27)29)26(4)17-20-9-6-5-7-10-20/h5-7,9-14,18H,8,15-17H2,1-4H3
InChIKeyVLEGDHXHXFRYOG-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.02
Rot. Bonds9

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

3-[benzyl(methyl)amino]-4-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione (PubChem CID 110572767) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 3-[benzyl(methyl)amino]-4-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(methyl)amino]-4-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
PubChem CID110572767
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name3-[benzyl(methyl)amino]-4-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N(C)Cc3ccccc3)C(=O)N(CCCOC(C)C)C2=O)cc1
InChIInChI=1S/C25H30N2O3/c1-18(2)30-16-8-15-27-24(28)22(21-13-11-19(3)12-14-21)23(25(27)29)26(4)17-20-9-6-5-7-10-20/h5-7,9-14,18H,8,15-17H2,1-4H3
InChIKeyVLEGDHXHXFRYOG-UHFFFAOYSA-N
XLogP4.02
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.02
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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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methyl)amino]-4-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(methyl)amino]-4-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione (CID 110572767) is 3-[benzyl(methyl)amino]-4-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(methyl)amino]-4-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(methyl)amino]-4-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione is Cc1ccc(C2=C(N(C)Cc3ccccc3)C(=O)N(CCCOC(C)C)C2=O)cc1.
What is the InChIKey of 3-[benzyl(methyl)amino]-4-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The InChIKey is VLEGDHXHXFRYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-18(2)30-16-8-15-27-24(28)22(21-13-11-19(3)12-14-21)23(25(27)29)26(4)17-20-9-6-5-7-10-20/h5-7,9-14,18H,8,15-17H2,1-4H3.
What are the key properties of 3-[benzyl(methyl)amino]-4-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
3-[benzyl(methyl)amino]-4-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione has a molecular weight of 406.53 g/mol, XLogP of 4.02, 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]-4-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione is sourced from PubChem (CID 110572767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).