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

C21H28N2O3 — CID 110548873

IUPAC3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-propylpyrrole-2,5-dione
SMILESCCCN1C(=O)C(c2ccc(C)c(C)c2)=C(N2CCCC(CO)C2)C1=O
InChIInChI=1S/C21H28N2O3/c1-4-9-23-20(25)18(17-8-7-14(2)15(3)11-17)19(21(23)26)22-10-5-6-16(12-22)13-24/h7-8,11,16,24H,4-6,9-10,12-13H2,1-3H3
InChIKeyQAYHORUEOMDUKE-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.50
Rot. Bonds5

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

3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-propylpyrrole-2,5-dione (PubChem CID 110548873) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-propylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-propylpyrrole-2,5-dione
PubChem CID110548873
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-propylpyrrole-2,5-dione
SMILESCCCN1C(=O)C(c2ccc(C)c(C)c2)=C(N2CCCC(CO)C2)C1=O
InChIInChI=1S/C21H28N2O3/c1-4-9-23-20(25)18(17-8-7-14(2)15(3)11-17)19(21(23)26)22-10-5-6-16(12-22)13-24/h7-8,11,16,24H,4-6,9-10,12-13H2,1-3H3
InChIKeyQAYHORUEOMDUKE-UHFFFAOYSA-N
XLogP2.50
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.50
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-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-propylpyrrole-2,5-dione
CID 110556296
3-(3,4-dimethoxyphenyl)-1-hexyl-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110564491
3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110548693
1-ethyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572452
1-(2,5-dimethylphenyl)-3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110550084
1-butyl-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110578468
1-(3,5-dimethoxyphenyl)-3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110548188
1-(3,4-difluorophenyl)-3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110550826
3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110549925
3-[3-(hydroxymethyl)piperidin-1-yl]-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552936
3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110548167
1-ethyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110559438

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-propylpyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-propylpyrrole-2,5-dione (CID 110548873) is 3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-propylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-propylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-propylpyrrole-2,5-dione is CCCN1C(=O)C(c2ccc(C)c(C)c2)=C(N2CCCC(CO)C2)C1=O.
What is the InChIKey of 3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-propylpyrrole-2,5-dione?
The InChIKey is QAYHORUEOMDUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-4-9-23-20(25)18(17-8-7-14(2)15(3)11-17)19(21(23)26)22-10-5-6-16(12-22)13-24/h7-8,11,16,24H,4-6,9-10,12-13H2,1-3H3.
What are the key properties of 3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-propylpyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-propylpyrrole-2,5-dione has a molecular weight of 356.47 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-propylpyrrole-2,5-dione is sourced from PubChem (CID 110548873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).