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

C21H49N3O — CID 159510801

IUPAC1-[(2S,4S)-2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethanone;ethane;methane
SMILESC.C.C.CC.CC.CC.CC(=O)N1C[C@@H](C)C[C@H]1c1nc(C)c(C)[nH]1
InChIInChI=1S/C12H19N3O.3C2H6.3CH4/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;3*1H4/t7-,11-;;;;;;/m0....../s1
InChIKeyMAOQMDRBMMCWRL-SQOGKJLQSA-N
MW359.64 g/mol
LogP6.94
Rot. Bonds1

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

1-[(2S,4S)-2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethanone;ethane;methane (PubChem CID 159510801) has the molecular formula C21H49N3O and a molecular weight of 359.64 g/mol. Its IUPAC name is 1-[(2S,4S)-2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethanone;ethane;methane.

Molecular Properties

Compound Name1-[(2S,4S)-2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethanone;ethane;methane
PubChem CID159510801
Molecular FormulaC21H49N3O
Molecular Weight359.64 g/mol
Exact Mass359.39
IUPAC Name1-[(2S,4S)-2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethanone;ethane;methane
SMILESC.C.C.CC.CC.CC.CC(=O)N1C[C@@H](C)C[C@H]1c1nc(C)c(C)[nH]1
InChIInChI=1S/C12H19N3O.3C2H6.3CH4/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;3*1H4/t7-,11-;;;;;;/m0....../s1
InChIKeyMAOQMDRBMMCWRL-SQOGKJLQSA-N
XLogP6.94
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.64
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethanone;ethane;methane?
The IUPAC name of 1-[(2S,4S)-2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethanone;ethane;methane (CID 159510801) is 1-[(2S,4S)-2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethanone;ethane;methane.
What is the SMILES notation for 1-[(2S,4S)-2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethanone;ethane;methane?
The canonical SMILES for 1-[(2S,4S)-2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethanone;ethane;methane is C.C.C.CC.CC.CC.CC(=O)N1C[C@@H](C)C[C@H]1c1nc(C)c(C)[nH]1.
What is the InChIKey of 1-[(2S,4S)-2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethanone;ethane;methane?
The InChIKey is MAOQMDRBMMCWRL-SQOGKJLQSA-N. The full InChI is InChI=1S/C12H19N3O.3C2H6.3CH4/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;3*1H4/t7-,11-;;;;;;/m0....../s1.
What are the key properties of 1-[(2S,4S)-2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethanone;ethane;methane?
1-[(2S,4S)-2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethanone;ethane;methane has a molecular weight of 359.64 g/mol, XLogP of 6.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethanone;ethane;methane is sourced from PubChem (CID 159510801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).