1-(3-imidazol-1-ylpropyl)-5-methyl-4-pentylpyrrolidine-2,3-dione

C16H25N3O2 — CID 123749269

IUPAC1-(3-imidazol-1-ylpropyl)-5-methyl-4-pentylpyrrolidine-2,3-dione
SMILESCCCCCC1C(=O)C(=O)N(CCCn2ccnc2)C1C
InChIInChI=1S/C16H25N3O2/c1-3-4-5-7-14-13(2)19(16(21)15(14)20)10-6-9-18-11-8-17-12-18/h8,11-14H,3-7,9-10H2,1-2H3
InChIKeyNMKXRPKWZFWMOS-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.27
Rot. Bonds8

About 1-(3-imidazol-1-ylpropyl)-5-methyl-4-pentylpyrrolidine-2,3-dione

1-(3-imidazol-1-ylpropyl)-5-methyl-4-pentylpyrrolidine-2,3-dione (PubChem CID 123749269) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropyl)-5-methyl-4-pentylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-(3-imidazol-1-ylpropyl)-5-methyl-4-pentylpyrrolidine-2,3-dione
PubChem CID123749269
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name1-(3-imidazol-1-ylpropyl)-5-methyl-4-pentylpyrrolidine-2,3-dione
SMILESCCCCCC1C(=O)C(=O)N(CCCn2ccnc2)C1C
InChIInChI=1S/C16H25N3O2/c1-3-4-5-7-14-13(2)19(16(21)15(14)20)10-6-9-18-11-8-17-12-18/h8,11-14H,3-7,9-10H2,1-2H3
InChIKeyNMKXRPKWZFWMOS-UHFFFAOYSA-N
XLogP2.27
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(1,2-dihydroxyethyl)-1-(3-imidazol-1-ylpropyl)-4-pentylpyrrolidine-2,3-dione
CID 123156683
1-(3-imidazol-1-ylpropyl)-4-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 90909335
carbonic acid;1-dodecylimidazole
CID 175596781
4-ethyl-1-(3-imidazol-1-ylpropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 123225684
acetic acid;1-decylimidazole
CID 175546754
1-nonylimidazole;hydrobromide
CID 175434544
bis(1-butylimidazole);heptane;dihydrobromide
CID 175107148
5-(3-chlorophenyl)-4-ethyl-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 123888651
5-(3,4-dihydro-2H-pyran-2-yl)-4-ethyl-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 123906892
sodium;1-butylimidazole;bromide
CID 175480877
1-(3-imidazol-1-ylpropyl)-4-methyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 123671110
fluoroboronic acid;bis(1-pentylimidazole)
CID 173201251

Frequently Asked Questions

What is the IUPAC name of 1-(3-imidazol-1-ylpropyl)-5-methyl-4-pentylpyrrolidine-2,3-dione?
The IUPAC name of 1-(3-imidazol-1-ylpropyl)-5-methyl-4-pentylpyrrolidine-2,3-dione (CID 123749269) is 1-(3-imidazol-1-ylpropyl)-5-methyl-4-pentylpyrrolidine-2,3-dione.
What is the SMILES notation for 1-(3-imidazol-1-ylpropyl)-5-methyl-4-pentylpyrrolidine-2,3-dione?
The canonical SMILES for 1-(3-imidazol-1-ylpropyl)-5-methyl-4-pentylpyrrolidine-2,3-dione is CCCCCC1C(=O)C(=O)N(CCCn2ccnc2)C1C.
What is the InChIKey of 1-(3-imidazol-1-ylpropyl)-5-methyl-4-pentylpyrrolidine-2,3-dione?
The InChIKey is NMKXRPKWZFWMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-3-4-5-7-14-13(2)19(16(21)15(14)20)10-6-9-18-11-8-17-12-18/h8,11-14H,3-7,9-10H2,1-2H3.
What are the key properties of 1-(3-imidazol-1-ylpropyl)-5-methyl-4-pentylpyrrolidine-2,3-dione?
1-(3-imidazol-1-ylpropyl)-5-methyl-4-pentylpyrrolidine-2,3-dione has a molecular weight of 291.39 g/mol, XLogP of 2.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-imidazol-1-ylpropyl)-5-methyl-4-pentylpyrrolidine-2,3-dione is sourced from PubChem (CID 123749269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).