3-(3,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione

C25H36N2O3 — CID 110549181

IUPAC3-(3,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CC(C)CC(C)C3)C(=O)N(CCCOC(C)C)C2=O)cc1C
InChIInChI=1S/C25H36N2O3/c1-16(2)30-11-7-10-27-24(28)22(21-9-8-19(5)20(6)13-21)23(25(27)29)26-14-17(3)12-18(4)15-26/h8-9,13,16-18H,7,10-12,14-15H2,1-6H3
InChIKeyFXFDJCVUKCEMFU-UHFFFAOYSA-N
MW412.57 g/mol
LogP4.18
Rot. Bonds7

About 3-(3,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione

3-(3,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione (PubChem CID 110549181) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
PubChem CID110549181
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC Name3-(3,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CC(C)CC(C)C3)C(=O)N(CCCOC(C)C)C2=O)cc1C
InChIInChI=1S/C25H36N2O3/c1-16(2)30-11-7-10-27-24(28)22(21-9-8-19(5)20(6)13-21)23(25(27)29)26-14-17(3)12-18(4)15-26/h8-9,13,16-18H,7,10-12,14-15H2,1-6H3
InChIKeyFXFDJCVUKCEMFU-UHFFFAOYSA-N
XLogP4.18
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.18
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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Related Compounds

3-(3,4-dimethylphenyl)-4-morpholin-4-yl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110549184
3-(3,5-dimethylpiperidin-1-yl)-4-phenyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110559556
3-(3,4-dimethoxyphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110564343
3-(3,4-dimethylphenyl)-1-(3-methoxypropyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110549142
1-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
CID 110548464
3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110549207
3-(3,5-dimethylpiperidin-1-yl)-4-(4-methylphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110572895
3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110541601
3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-pentylpyrrole-2,5-dione
CID 110548769
3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110589015
3-(3,4-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110564377
3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110541600

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione (CID 110549181) is 3-(3,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione is Cc1ccc(C2=C(N3CC(C)CC(C)C3)C(=O)N(CCCOC(C)C)C2=O)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The InChIKey is FXFDJCVUKCEMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3/c1-16(2)30-11-7-10-27-24(28)22(21-9-8-19(5)20(6)13-21)23(25(27)29)26-14-17(3)12-18(4)15-26/h8-9,13,16-18H,7,10-12,14-15H2,1-6H3.
What are the key properties of 3-(3,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione has a molecular weight of 412.57 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione is sourced from PubChem (CID 110549181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).