5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;5-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;5-[(2,3-dimethylphenyl)methyl]-1H-imidazole

C38H46N6 — CID 67566411

IUPAC5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;5-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;5-[(2,3-dimethylphenyl)methyl]-1H-imidazole
SMILESCc1cccc(C(C)c2cnc[nH]2)c1C.Cc1cccc(Cc2cnc[nH]2)c1C.Cc1cccc([C@H](C)c2cnc[nH]2)c1C
InChIInChI=1S/2C13H16N2.C12H14N2/c2*1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13;1-9-4-3-5-11(10(9)2)6-12-7-13-8-14-12/h2*4-8,11H,1-3H3,(H,14,15);3-5,7-8H,6H2,1-2H3,(H,13,14)/t11-;;/m0../s1
InChIKeyRBEUTLMHYBCGBL-IDMXKUIJSA-N
MW586.83 g/mol
LogP8.97
Rot. Bonds6

About 5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;5-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;5-[(2,3-dimethylphenyl)methyl]-1H-imidazole

5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;5-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;5-[(2,3-dimethylphenyl)methyl]-1H-imidazole (PubChem CID 67566411) has the molecular formula C38H46N6 and a molecular weight of 586.83 g/mol. Its IUPAC name is 5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;5-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;5-[(2,3-dimethylphenyl)methyl]-1H-imidazole.

Molecular Properties

Compound Name5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;5-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;5-[(2,3-dimethylphenyl)methyl]-1H-imidazole
PubChem CID67566411
Molecular FormulaC38H46N6
Molecular Weight586.83 g/mol
Exact Mass586.38
IUPAC Name5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;5-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;5-[(2,3-dimethylphenyl)methyl]-1H-imidazole
SMILESCc1cccc(C(C)c2cnc[nH]2)c1C.Cc1cccc(Cc2cnc[nH]2)c1C.Cc1cccc([C@H](C)c2cnc[nH]2)c1C
InChIInChI=1S/2C13H16N2.C12H14N2/c2*1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13;1-9-4-3-5-11(10(9)2)6-12-7-13-8-14-12/h2*4-8,11H,1-3H3,(H,14,15);3-5,7-8H,6H2,1-2H3,(H,13,14)/t11-;;/m0../s1
InChIKeyRBEUTLMHYBCGBL-IDMXKUIJSA-N
XLogP8.97
TPSA86.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.83
LogP ≤ 58.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;5-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;5-[(2,3-dimethylphenyl)methyl]-1H-imidazole?
The IUPAC name of 5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;5-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;5-[(2,3-dimethylphenyl)methyl]-1H-imidazole (CID 67566411) is 5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;5-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;5-[(2,3-dimethylphenyl)methyl]-1H-imidazole.
What is the SMILES notation for 5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;5-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;5-[(2,3-dimethylphenyl)methyl]-1H-imidazole?
The canonical SMILES for 5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;5-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;5-[(2,3-dimethylphenyl)methyl]-1H-imidazole is Cc1cccc(C(C)c2cnc[nH]2)c1C.Cc1cccc(Cc2cnc[nH]2)c1C.Cc1cccc([C@H](C)c2cnc[nH]2)c1C.
What is the InChIKey of 5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;5-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;5-[(2,3-dimethylphenyl)methyl]-1H-imidazole?
The InChIKey is RBEUTLMHYBCGBL-IDMXKUIJSA-N. The full InChI is InChI=1S/2C13H16N2.C12H14N2/c2*1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13;1-9-4-3-5-11(10(9)2)6-12-7-13-8-14-12/h2*4-8,11H,1-3H3,(H,14,15);3-5,7-8H,6H2,1-2H3,(H,13,14)/t11-;;/m0../s1.
What are the key properties of 5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;5-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;5-[(2,3-dimethylphenyl)methyl]-1H-imidazole?
5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;5-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;5-[(2,3-dimethylphenyl)methyl]-1H-imidazole has a molecular weight of 586.83 g/mol, XLogP of 8.97, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;5-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;5-[(2,3-dimethylphenyl)methyl]-1H-imidazole is sourced from PubChem (CID 67566411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).