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

C23H33N3O3 — CID 110549160

IUPAC3-(3,4-dimethylphenyl)-1-(3-methoxypropyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
SMILESCOCCCN1C(=O)C(c2ccc(C)c(C)c2)=C(N(C)C2CCN(C)CC2)C1=O
InChIInChI=1S/C23H33N3O3/c1-16-7-8-18(15-17(16)2)20-21(25(4)19-9-12-24(3)13-10-19)23(28)26(22(20)27)11-6-14-29-5/h7-8,15,19H,6,9-14H2,1-5H3
InChIKeyXYNNVJCKCARNQZ-UHFFFAOYSA-N
MW399.54 g/mol
LogP2.45
Rot. Bonds7

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

3-(3,4-dimethylphenyl)-1-(3-methoxypropyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione (PubChem CID 110549160) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1-(3-methoxypropyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1-(3-methoxypropyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
PubChem CID110549160
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name3-(3,4-dimethylphenyl)-1-(3-methoxypropyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
SMILESCOCCCN1C(=O)C(c2ccc(C)c(C)c2)=C(N(C)C2CCN(C)CC2)C1=O
InChIInChI=1S/C23H33N3O3/c1-16-7-8-18(15-17(16)2)20-21(25(4)19-9-12-24(3)13-10-19)23(28)26(22(20)27)11-6-14-29-5/h7-8,15,19H,6,9-14H2,1-5H3
InChIKeyXYNNVJCKCARNQZ-UHFFFAOYSA-N
XLogP2.45
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3,4-dimethylphenyl)-1-hexyl-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110549352
3-[bis(2-methoxyethyl)amino]-4-(3,4-dimethylphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110549163
3-(4-chlorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110569919
3-(3,4-dimethylphenyl)-1-(3-methoxypropyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110549142
3-(3,4-dimethylphenyl)-1-(2-methoxy-5-methylphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110550642
3-(3,4-dimethylphenyl)-4-hydroxy-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110584336
3-[methyl-(1-methylpiperidin-4-yl)amino]-1-pentyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576612
3-(3,4-dimethylphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110550305
3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110548995
3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110549177
3-[methyl-(1-methylpiperidin-4-yl)amino]-1-(2-methylpropyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577030
3-(3,4-dimethylphenyl)-4-(N-methylanilino)-1-pentylpyrrole-2,5-dione
CID 110548794

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1-(3-methoxypropyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-1-(3-methoxypropyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione (CID 110549160) is 3-(3,4-dimethylphenyl)-1-(3-methoxypropyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1-(3-methoxypropyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1-(3-methoxypropyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione is COCCCN1C(=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-(3-methoxypropyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione?
The InChIKey is XYNNVJCKCARNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-16-7-8-18(15-17(16)2)20-21(25(4)19-9-12-24(3)13-10-19)23(28)26(22(20)27)11-6-14-29-5/h7-8,15,19H,6,9-14H2,1-5H3.
What are the key properties of 3-(3,4-dimethylphenyl)-1-(3-methoxypropyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-1-(3-methoxypropyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione has a molecular weight of 399.54 g/mol, XLogP of 2.45, 7 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-(3-methoxypropyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione is sourced from PubChem (CID 110549160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).