1-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethanone;ethane

C18H37N3O — CID 159776293

IUPAC1-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethanone;ethane
SMILESCC.CC.CC.CC(=O)N1CC(C)CC1c1nc(C)c(C)[nH]1
InChIInChI=1S/C12H19N3O.3C2H6/c1-7-5-11(15(6-7)10(4)16)12-13-8(2)9(3)14-12;3*1-2/h7,11H,5-6H2,1-4H3,(H,13,14);3*1-2H3
InChIKeyNGTYSEIOPMANCD-UHFFFAOYSA-N
MW311.51 g/mol
LogP5.03
Rot. Bonds1

About 1-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethanone;ethane

1-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethanone;ethane (PubChem CID 159776293) has the molecular formula C18H37N3O and a molecular weight of 311.51 g/mol. Its IUPAC name is 1-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethanone;ethane.

Molecular Properties

Compound Name1-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethanone;ethane
PubChem CID159776293
Molecular FormulaC18H37N3O
Molecular Weight311.51 g/mol
Exact Mass311.29
IUPAC Name1-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethanone;ethane
SMILESCC.CC.CC.CC(=O)N1CC(C)CC1c1nc(C)c(C)[nH]1
InChIInChI=1S/C12H19N3O.3C2H6/c1-7-5-11(15(6-7)10(4)16)12-13-8(2)9(3)14-12;3*1-2/h7,11H,5-6H2,1-4H3,(H,13,14);3*1-2H3
InChIKeyNGTYSEIOPMANCD-UHFFFAOYSA-N
XLogP5.03
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.51
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethanone;ethane?
The IUPAC name of 1-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethanone;ethane (CID 159776293) is 1-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethanone;ethane.
What is the SMILES notation for 1-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethanone;ethane?
The canonical SMILES for 1-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethanone;ethane is CC.CC.CC.CC(=O)N1CC(C)CC1c1nc(C)c(C)[nH]1.
What is the InChIKey of 1-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethanone;ethane?
The InChIKey is NGTYSEIOPMANCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O.3C2H6/c1-7-5-11(15(6-7)10(4)16)12-13-8(2)9(3)14-12;3*1-2/h7,11H,5-6H2,1-4H3,(H,13,14);3*1-2H3.
What are the key properties of 1-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethanone;ethane?
1-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethanone;ethane has a molecular weight of 311.51 g/mol, XLogP of 5.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethanone;ethane is sourced from PubChem (CID 159776293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).