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

C22H30N2O3 — CID 110578468

IUPAC1-butyl-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
SMILESCCCCN1C(=O)C(c2ccc(C)cc2C)=C(N2CCCC(CO)C2)C1=O
InChIInChI=1S/C22H30N2O3/c1-4-5-11-24-21(26)19(18-9-8-15(2)12-16(18)3)20(22(24)27)23-10-6-7-17(13-23)14-25/h8-9,12,17,25H,4-7,10-11,13-14H2,1-3H3
InChIKeyOZNVWKYJFUMKBZ-UHFFFAOYSA-N
MW370.49 g/mol
LogP2.89
Rot. Bonds6

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

1-butyl-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione (PubChem CID 110578468) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is 1-butyl-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-butyl-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
PubChem CID110578468
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name1-butyl-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
SMILESCCCCN1C(=O)C(c2ccc(C)cc2C)=C(N2CCCC(CO)C2)C1=O
InChIInChI=1S/C22H30N2O3/c1-4-5-11-24-21(26)19(18-9-8-15(2)12-16(18)3)20(22(24)27)23-10-6-7-17(13-23)14-25/h8-9,12,17,25H,4-7,10-11,13-14H2,1-3H3
InChIKeyOZNVWKYJFUMKBZ-UHFFFAOYSA-N
XLogP2.89
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 52.89
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-(2-phenylethyl)pyrrole-2,5-dione
CID 110578064
1-(4-butylphenyl)-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110579690
3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-pentylpyrrole-2,5-dione
CID 110578418
3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-[2-(1H-indol-3-yl)ethyl]pyrrole-2,5-dione
CID 110577924
3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-phenylpyrrole-2,5-dione
CID 110579824
3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-propylpyrrole-2,5-dione
CID 110548873
1-(4-tert-butylphenyl)-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110579916
1-ethyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572452
3-(2,4-dimethylphenyl)-1-(3-ethoxyphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110577905
3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-propylpyrrole-2,5-dione
CID 110578488
1-(3-butoxypropyl)-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
CID 110579063
1-[4-(dimethylamino)phenyl]-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110577987

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione?
The IUPAC name of 1-butyl-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione (CID 110578468) is 1-butyl-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione.
What is the SMILES notation for 1-butyl-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione?
The canonical SMILES for 1-butyl-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione is CCCCN1C(=O)C(c2ccc(C)cc2C)=C(N2CCCC(CO)C2)C1=O.
What is the InChIKey of 1-butyl-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione?
The InChIKey is OZNVWKYJFUMKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-4-5-11-24-21(26)19(18-9-8-15(2)12-16(18)3)20(22(24)27)23-10-6-7-17(13-23)14-25/h8-9,12,17,25H,4-7,10-11,13-14H2,1-3H3.
What are the key properties of 1-butyl-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione?
1-butyl-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione has a molecular weight of 370.49 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione is sourced from PubChem (CID 110578468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).