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

C26H31N3O3 — CID 110577987

IUPAC1-[4-(dimethylamino)phenyl]-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCCC(CO)C3)C(=O)N(c3ccc(N(C)C)cc3)C2=O)c(C)c1
InChIInChI=1S/C26H31N3O3/c1-17-7-12-22(18(2)14-17)23-24(28-13-5-6-19(15-28)16-30)26(32)29(25(23)31)21-10-8-20(9-11-21)27(3)4/h7-12,14,19,30H,5-6,13,15-16H2,1-4H3
InChIKeyOJCNTWUJWXNFNF-UHFFFAOYSA-N
MW433.55 g/mol
LogP3.36
Rot. Bonds5

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

1-[4-(dimethylamino)phenyl]-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione (PubChem CID 110577987) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
PubChem CID110577987
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name1-[4-(dimethylamino)phenyl]-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCCC(CO)C3)C(=O)N(c3ccc(N(C)C)cc3)C2=O)c(C)c1
InChIInChI=1S/C26H31N3O3/c1-17-7-12-22(18(2)14-17)23-24(28-13-5-6-19(15-28)16-30)26(32)29(25(23)31)21-10-8-20(9-11-21)27(3)4/h7-12,14,19,30H,5-6,13,15-16H2,1-4H3
InChIKeyOJCNTWUJWXNFNF-UHFFFAOYSA-N
XLogP3.36
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-tert-butylphenyl)-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110579916
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
1-(4-butylphenyl)-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110579690
3-(2,4-dimethylphenyl)-1-(3-ethoxyphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110577905
1-[3-(dimethylamino)phenyl]-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574646
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
3-(2,4-dimethylphenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110580127

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione (CID 110577987) is 1-[4-(dimethylamino)phenyl]-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-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(N(C)C)cc3)C2=O)c(C)c1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione?
The InChIKey is OJCNTWUJWXNFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-17-7-12-22(18(2)14-17)23-24(28-13-5-6-19(15-28)16-30)26(32)29(25(23)31)21-10-8-20(9-11-21)27(3)4/h7-12,14,19,30H,5-6,13,15-16H2,1-4H3.
What are the key properties of 1-[4-(dimethylamino)phenyl]-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione?
1-[4-(dimethylamino)phenyl]-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione has a molecular weight of 433.55 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione is sourced from PubChem (CID 110577987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).