1-(4-tert-butylphenyl)-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione

C28H34N2O3 — CID 110579916

IUPAC1-(4-tert-butylphenyl)-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCCC(CO)C3)C(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)c(C)c1
InChIInChI=1S/C28H34N2O3/c1-18-8-13-23(19(2)15-18)24-25(29-14-6-7-20(16-29)17-31)27(33)30(26(24)32)22-11-9-21(10-12-22)28(3,4)5/h8-13,15,20,31H,6-7,14,16-17H2,1-5H3
InChIKeyALQIKQKGCNTTQD-UHFFFAOYSA-N
MW446.59 g/mol
LogP4.59
Rot. Bonds4

About 1-(4-tert-butylphenyl)-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione

1-(4-tert-butylphenyl)-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione (PubChem CID 110579916) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
PubChem CID110579916
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Name1-(4-tert-butylphenyl)-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCCC(CO)C3)C(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)c(C)c1
InChIInChI=1S/C28H34N2O3/c1-18-8-13-23(19(2)15-18)24-25(29-14-6-7-20(16-29)17-31)27(33)30(26(24)32)22-11-9-21(10-12-22)28(3,4)5/h8-13,15,20,31H,6-7,14,16-17H2,1-5H3
InChIKeyALQIKQKGCNTTQD-UHFFFAOYSA-N
XLogP4.59
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-phenylpyrrole-2,5-dione
CID 110579824
1-[4-(dimethylamino)phenyl]-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110577987
1-(4-butylphenyl)-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110579690
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110580621
3-(2,4-dimethylphenyl)-1-(3-ethoxyphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110577905
1-(4-tert-butylphenyl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110579903
1-(4-tert-butylphenyl)-3-(2,4-dimethylphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110579907
3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574074
1-butyl-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110578468
3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110567441
3-(2,4-dimethylphenyl)-1-(3,5-dimethylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110579310
3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110578064

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione?
The IUPAC name of 1-(4-tert-butylphenyl)-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione (CID 110579916) is 1-(4-tert-butylphenyl)-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione is Cc1ccc(C2=C(N3CCCC(CO)C3)C(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)c(C)c1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione?
The InChIKey is ALQIKQKGCNTTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-18-8-13-23(19(2)15-18)24-25(29-14-6-7-20(16-29)17-31)27(33)30(26(24)32)22-11-9-21(10-12-22)28(3,4)5/h8-13,15,20,31H,6-7,14,16-17H2,1-5H3.
What are the key properties of 1-(4-tert-butylphenyl)-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione?
1-(4-tert-butylphenyl)-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione has a molecular weight of 446.59 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione is sourced from PubChem (CID 110579916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).