3-(3,4-dimethylphenyl)-1-(2-methoxy-5-methylphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione

C27H33N3O3 — CID 110550642

IUPAC3-(3,4-dimethylphenyl)-1-(2-methoxy-5-methylphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
SMILESCOc1ccc(C)cc1N1C(=O)C(c2ccc(C)c(C)c2)=C(N(C)C2CCN(C)CC2)C1=O
InChIInChI=1S/C27H33N3O3/c1-17-7-10-23(33-6)22(15-17)30-26(31)24(20-9-8-18(2)19(3)16-20)25(27(30)32)29(5)21-11-13-28(4)14-12-21/h7-10,15-16,21H,11-14H2,1-6H3
InChIKeyGBBXBJNPQPXOHY-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.93
Rot. Bonds5

About 3-(3,4-dimethylphenyl)-1-(2-methoxy-5-methylphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione

3-(3,4-dimethylphenyl)-1-(2-methoxy-5-methylphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione (PubChem CID 110550642) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1-(2-methoxy-5-methylphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1-(2-methoxy-5-methylphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
PubChem CID110550642
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name3-(3,4-dimethylphenyl)-1-(2-methoxy-5-methylphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
SMILESCOc1ccc(C)cc1N1C(=O)C(c2ccc(C)c(C)c2)=C(N(C)C2CCN(C)CC2)C1=O
InChIInChI=1S/C27H33N3O3/c1-17-7-10-23(33-6)22(15-17)30-26(31)24(20-9-8-18(2)19(3)16-20)25(27(30)32)29(5)21-11-13-28(4)14-12-21/h7-10,15-16,21H,11-14H2,1-6H3
InChIKeyGBBXBJNPQPXOHY-UHFFFAOYSA-N
XLogP3.93
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethoxyphenyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573666
3-(3,4-dimethoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110565082
3-(3,4-dimethylphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110550305
1-(4-chloro-2-methylphenyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574407
3-(3,4-dimethylphenyl)-1-(3-methoxypropyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110549160
1-(3-chloro-4-methylphenyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574378
1-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110566903
1-(2-methoxyphenyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542575
1-(5-chloro-2-methylphenyl)-3-(2-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110566846
3-(3,4-dimethylphenyl)-1-hexyl-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110549352
3-[methyl-(1-methylpiperidin-4-yl)amino]-4-(4-methylphenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110574287
3-(2,6-dimethylmorpholin-4-yl)-4-(3,4-dimethylphenyl)-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione
CID 110550636

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1-(2-methoxy-5-methylphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-1-(2-methoxy-5-methylphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione (CID 110550642) is 3-(3,4-dimethylphenyl)-1-(2-methoxy-5-methylphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1-(2-methoxy-5-methylphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1-(2-methoxy-5-methylphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione is COc1ccc(C)cc1N1C(=O)C(c2ccc(C)c(C)c2)=C(N(C)C2CCN(C)CC2)C1=O.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1-(2-methoxy-5-methylphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione?
The InChIKey is GBBXBJNPQPXOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-17-7-10-23(33-6)22(15-17)30-26(31)24(20-9-8-18(2)19(3)16-20)25(27(30)32)29(5)21-11-13-28(4)14-12-21/h7-10,15-16,21H,11-14H2,1-6H3.
What are the key properties of 3-(3,4-dimethylphenyl)-1-(2-methoxy-5-methylphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-1-(2-methoxy-5-methylphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione has a molecular weight of 447.58 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1-(2-methoxy-5-methylphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione is sourced from PubChem (CID 110550642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).