1-hexyl-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione

C22H30N2O2 — CID 110572931

IUPAC1-hexyl-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(c2ccc(C)cc2)=C(N2CCCCC2)C1=O
InChIInChI=1S/C22H30N2O2/c1-3-4-5-9-16-24-21(25)19(18-12-10-17(2)11-13-18)20(22(24)26)23-14-7-6-8-15-23/h10-13H,3-9,14-16H2,1-2H3
InChIKeyPEHCPCDXFONKLO-UHFFFAOYSA-N
MW354.49 g/mol
LogP4.14
Rot. Bonds7

About 1-hexyl-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione

1-hexyl-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione (PubChem CID 110572931) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is 1-hexyl-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-hexyl-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
PubChem CID110572931
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name1-hexyl-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(c2ccc(C)cc2)=C(N2CCCCC2)C1=O
InChIInChI=1S/C22H30N2O2/c1-3-4-5-9-16-24-21(25)19(18-12-10-17(2)11-13-18)20(22(24)26)23-14-7-6-8-15-23/h10-13H,3-9,14-16H2,1-2H3
InChIKeyPEHCPCDXFONKLO-UHFFFAOYSA-N
XLogP4.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-decyl-3-(4-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110544258
1-hexyl-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110556756
1-hexyl-3-(4-nitrophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110541738
1-hexyl-3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110572943
3-(4-fluorophenyl)-1-hexyl-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110544231
1-decyl-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110544266
1-octyl-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553714
1-(3-butoxypropyl)-3-phenyl-4-piperidin-1-ylpyrrole-2,5-dione
CID 110560078
3-(4-fluorophenyl)-1-propyl-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110543715
1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110570148
3-(4-methoxyphenyl)-4-piperidin-1-yl-1-propylpyrrole-2,5-dione
CID 110556267
3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-hexylpyrrole-2,5-dione
CID 110547019

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione?
The IUPAC name of 1-hexyl-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione (CID 110572931) is 1-hexyl-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-hexyl-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione?
The canonical SMILES for 1-hexyl-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione is CCCCCCN1C(=O)C(c2ccc(C)cc2)=C(N2CCCCC2)C1=O.
What is the InChIKey of 1-hexyl-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione?
The InChIKey is PEHCPCDXFONKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-3-4-5-9-16-24-21(25)19(18-12-10-17(2)11-13-18)20(22(24)26)23-14-7-6-8-15-23/h10-13H,3-9,14-16H2,1-2H3.
What are the key properties of 1-hexyl-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione?
1-hexyl-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione has a molecular weight of 354.49 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione is sourced from PubChem (CID 110572931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).