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

C26H38N2O3 — CID 110579063

IUPAC1-(3-butoxypropyl)-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
SMILESCCCCOCCCN1C(=O)C(c2ccc(C)cc2C)=C(N2CC(C)CC(C)C2)C1=O
InChIInChI=1S/C26H38N2O3/c1-6-7-12-31-13-8-11-28-25(29)23(22-10-9-18(2)15-21(22)5)24(26(28)30)27-16-19(3)14-20(4)17-27/h9-10,15,19-20H,6-8,11-14,16-17H2,1-5H3
InChIKeyQSPFBNPMNSRUOW-UHFFFAOYSA-N
MW426.60 g/mol
LogP4.57
Rot. Bonds9

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

1-(3-butoxypropyl)-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione (PubChem CID 110579063) has the molecular formula C26H38N2O3 and a molecular weight of 426.60 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
PubChem CID110579063
Molecular FormulaC26H38N2O3
Molecular Weight426.60 g/mol
Exact Mass426.29
IUPAC Name1-(3-butoxypropyl)-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
SMILESCCCCOCCCN1C(=O)C(c2ccc(C)cc2C)=C(N2CC(C)CC(C)C2)C1=O
InChIInChI=1S/C26H38N2O3/c1-6-7-12-31-13-8-11-28-25(29)23(22-10-9-18(2)15-21(22)5)24(26(28)30)27-16-19(3)14-20(4)17-27/h9-10,15,19-20H,6-8,11-14,16-17H2,1-5H3
InChIKeyQSPFBNPMNSRUOW-UHFFFAOYSA-N
XLogP4.57
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.60
LogP ≤ 54.57
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 1-(3-butoxypropyl)-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(3-butoxypropyl)-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione (CID 110579063) is 1-(3-butoxypropyl)-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-butoxypropyl)-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3-butoxypropyl)-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione is CCCCOCCCN1C(=O)C(c2ccc(C)cc2C)=C(N2CC(C)CC(C)C2)C1=O.
What is the InChIKey of 1-(3-butoxypropyl)-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione?
The InChIKey is QSPFBNPMNSRUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O3/c1-6-7-12-31-13-8-11-28-25(29)23(22-10-9-18(2)15-21(22)5)24(26(28)30)27-16-19(3)14-20(4)17-27/h9-10,15,19-20H,6-8,11-14,16-17H2,1-5H3.
What are the key properties of 1-(3-butoxypropyl)-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione?
1-(3-butoxypropyl)-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione has a molecular weight of 426.60 g/mol, XLogP of 4.57, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110579063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).