1-[2-(4-methoxyphenyl)ethyl]-3-piperidin-1-yl-4-(4-propoxyphenyl)pyrrole-2,5-dione

C27H32N2O4 — CID 110576381

IUPAC1-[2-(4-methoxyphenyl)ethyl]-3-piperidin-1-yl-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(N3CCCCC3)C(=O)N(CCc3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C27H32N2O4/c1-3-19-33-23-13-9-21(10-14-23)24-25(28-16-5-4-6-17-28)27(31)29(26(24)30)18-15-20-7-11-22(32-2)12-8-20/h7-14H,3-6,15-19H2,1-2H3
InChIKeyQTCZUJFSPOZALO-UHFFFAOYSA-N
MW448.56 g/mol
LogP4.29
Rot. Bonds9

About 1-[2-(4-methoxyphenyl)ethyl]-3-piperidin-1-yl-4-(4-propoxyphenyl)pyrrole-2,5-dione

1-[2-(4-methoxyphenyl)ethyl]-3-piperidin-1-yl-4-(4-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110576381) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethyl]-3-piperidin-1-yl-4-(4-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)ethyl]-3-piperidin-1-yl-4-(4-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110576381
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name1-[2-(4-methoxyphenyl)ethyl]-3-piperidin-1-yl-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(N3CCCCC3)C(=O)N(CCc3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C27H32N2O4/c1-3-19-33-23-13-9-21(10-14-23)24-25(28-16-5-4-6-17-28)27(31)29(26(24)30)18-15-20-7-11-22(32-2)12-8-20/h7-14H,3-6,15-19H2,1-2H3
InChIKeyQTCZUJFSPOZALO-UHFFFAOYSA-N
XLogP4.29
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 54.29
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

3-piperidin-1-yl-4-(4-propoxyphenyl)-1-propylpyrrole-2,5-dione
CID 110576662
1-[2-(4-fluorophenyl)ethyl]-3-(4-methoxyphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110555785
3-(4-methoxyphenyl)-4-piperidin-1-yl-1-propylpyrrole-2,5-dione
CID 110556267
1-(3-ethoxypropyl)-3-(4-propoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110577134
1-hexyl-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110556756
3-(4-ethoxyphenyl)-1-(3-methoxypropyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110546843
3-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110547102
1-[(4-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576416
1-[2-(4-methoxyphenyl)ethyl]-3-(4-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110558845
3-(4-methoxyphenyl)-1-methyl-4-piperidin-1-ylpyrrole-2,5-dione
CID 110556345
1-[(4-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576393
3-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110547106

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-3-piperidin-1-yl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-3-piperidin-1-yl-4-(4-propoxyphenyl)pyrrole-2,5-dione (CID 110576381) is 1-[2-(4-methoxyphenyl)ethyl]-3-piperidin-1-yl-4-(4-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)ethyl]-3-piperidin-1-yl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-[2-(4-methoxyphenyl)ethyl]-3-piperidin-1-yl-4-(4-propoxyphenyl)pyrrole-2,5-dione is CCCOc1ccc(C2=C(N3CCCCC3)C(=O)N(CCc3ccc(OC)cc3)C2=O)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)ethyl]-3-piperidin-1-yl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is QTCZUJFSPOZALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-3-19-33-23-13-9-21(10-14-23)24-25(28-16-5-4-6-17-28)27(31)29(26(24)30)18-15-20-7-11-22(32-2)12-8-20/h7-14H,3-6,15-19H2,1-2H3.
What are the key properties of 1-[2-(4-methoxyphenyl)ethyl]-3-piperidin-1-yl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
1-[2-(4-methoxyphenyl)ethyl]-3-piperidin-1-yl-4-(4-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 448.56 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)ethyl]-3-piperidin-1-yl-4-(4-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110576381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).