1-(4-butylphenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione

C27H32N2O3 — CID 110567000

IUPAC1-(4-butylphenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
SMILESCCCCc1ccc(N2C(=O)C(c3ccccc3OC)=C(N3CCCC(C)C3)C2=O)cc1
InChIInChI=1S/C27H32N2O3/c1-4-5-10-20-13-15-21(16-14-20)29-26(30)24(22-11-6-7-12-23(22)32-3)25(27(29)31)28-17-8-9-19(2)18-28/h6-7,11-16,19H,4-5,8-10,17-18H2,1-3H3
InChIKeyAMWLHKQVIGUNTM-UHFFFAOYSA-N
MW432.56 g/mol
LogP5.05
Rot. Bonds7

About 1-(4-butylphenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione

1-(4-butylphenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione (PubChem CID 110567000) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
PubChem CID110567000
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Name1-(4-butylphenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
SMILESCCCCc1ccc(N2C(=O)C(c3ccccc3OC)=C(N3CCCC(C)C3)C2=O)cc1
InChIInChI=1S/C27H32N2O3/c1-4-5-10-20-13-15-21(16-14-20)29-26(30)24(22-11-6-7-12-23(22)32-3)25(27(29)31)28-17-8-9-19(2)18-28/h6-7,11-16,19H,4-5,8-10,17-18H2,1-3H3
InChIKeyAMWLHKQVIGUNTM-UHFFFAOYSA-N
XLogP5.05
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110567152
1-(4-tert-butylphenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110567210
3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)-1-pentylpyrrole-2,5-dione
CID 110565755
1-(3,4-dichlorophenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110567081
1-(3-chloro-4-methylphenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110567499
3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110567441
1-(4-ethoxyphenyl)-3-(2-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110566974
4-[3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110567656
3-(2-methoxyphenyl)-1-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110566864
1-(3,4-dimethoxyphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567380
3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110566161
1-(3,5-dimethoxyphenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110565210

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(4-butylphenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione (CID 110567000) is 1-(4-butylphenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-butylphenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(4-butylphenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione is CCCCc1ccc(N2C(=O)C(c3ccccc3OC)=C(N3CCCC(C)C3)C2=O)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione?
The InChIKey is AMWLHKQVIGUNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-4-5-10-20-13-15-21(16-14-20)29-26(30)24(22-11-6-7-12-23(22)32-3)25(27(29)31)28-17-8-9-19(2)18-28/h6-7,11-16,19H,4-5,8-10,17-18H2,1-3H3.
What are the key properties of 1-(4-butylphenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione?
1-(4-butylphenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione has a molecular weight of 432.56 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110567000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).