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

C25H29N3O3 — CID 110574646

IUPAC1-[3-(dimethylamino)phenyl]-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCCC(CO)C3)C(=O)N(c3cccc(N(C)C)c3)C2=O)cc1
InChIInChI=1S/C25H29N3O3/c1-17-9-11-19(12-10-17)22-23(27-13-5-6-18(15-27)16-29)25(31)28(24(22)30)21-8-4-7-20(14-21)26(2)3/h4,7-12,14,18,29H,5-6,13,15-16H2,1-3H3
InChIKeySQFZFWNCUDBVJL-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.05
Rot. Bonds5

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

1-[3-(dimethylamino)phenyl]-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methylphenyl)pyrrole-2,5-dione (PubChem CID 110574646) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-[3-(dimethylamino)phenyl]-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[3-(dimethylamino)phenyl]-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methylphenyl)pyrrole-2,5-dione
PubChem CID110574646
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name1-[3-(dimethylamino)phenyl]-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCCC(CO)C3)C(=O)N(c3cccc(N(C)C)c3)C2=O)cc1
InChIInChI=1S/C25H29N3O3/c1-17-9-11-19(12-10-17)22-23(27-13-5-6-18(15-27)16-29)25(31)28(24(22)30)21-8-4-7-20(14-21)26(2)3/h4,7-12,14,18,29H,5-6,13,15-16H2,1-3H3
InChIKeySQFZFWNCUDBVJL-UHFFFAOYSA-N
XLogP3.05
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574074
3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571626
1-[3-(dimethylamino)phenyl]-3-(4-methylphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110574629
1-[4-(dimethylamino)phenyl]-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110577987
3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-phenylpyrrole-2,5-dione
CID 110579824
1-(3-fluorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110560383
1-(2,3-dichlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574837
3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-phenylpyrrole-2,5-dione
CID 110557578
3-(2,4-dimethylphenyl)-1-(3-ethoxyphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110577905
3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554712
3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110548167
3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110558676

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)phenyl]-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-[3-(dimethylamino)phenyl]-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methylphenyl)pyrrole-2,5-dione (CID 110574646) is 1-[3-(dimethylamino)phenyl]-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-[3-(dimethylamino)phenyl]-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-[3-(dimethylamino)phenyl]-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methylphenyl)pyrrole-2,5-dione is Cc1ccc(C2=C(N3CCCC(CO)C3)C(=O)N(c3cccc(N(C)C)c3)C2=O)cc1.
What is the InChIKey of 1-[3-(dimethylamino)phenyl]-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methylphenyl)pyrrole-2,5-dione?
The InChIKey is SQFZFWNCUDBVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-17-9-11-19(12-10-17)22-23(27-13-5-6-18(15-27)16-29)25(31)28(24(22)30)21-8-4-7-20(14-21)26(2)3/h4,7-12,14,18,29H,5-6,13,15-16H2,1-3H3.
What are the key properties of 1-[3-(dimethylamino)phenyl]-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methylphenyl)pyrrole-2,5-dione?
1-[3-(dimethylamino)phenyl]-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methylphenyl)pyrrole-2,5-dione has a molecular weight of 419.53 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)phenyl]-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110574646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).