3-[2-[(1R)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-2,2-dimethylbutanoate

C19H25N2O2- — CID 24738938

IUPAC3-[2-[(1R)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-2,2-dimethylbutanoate
SMILESCc1cccc([C@@H](C)c2nccn2C(C)C(C)(C)C(=O)[O-])c1C
InChIInChI=1S/C19H26N2O2/c1-12-8-7-9-16(13(12)2)14(3)17-20-10-11-21(17)15(4)19(5,6)18(22)23/h7-11,14-15H,1-6H3,(H,22,23)/p-1/t14-,15?/m1/s1
InChIKeyNHZPUIFJVWUENY-GICMACPYSA-M
MW313.42 g/mol
LogP2.99
Rot. Bonds5

About 3-[2-[(1R)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-2,2-dimethylbutanoate

3-[2-[(1R)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-2,2-dimethylbutanoate (PubChem CID 24738938) has the molecular formula C19H25N2O2- and a molecular weight of 313.42 g/mol. Its IUPAC name is 3-[2-[(1R)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-2,2-dimethylbutanoate.

Molecular Properties

Compound Name3-[2-[(1R)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-2,2-dimethylbutanoate
PubChem CID24738938
Molecular FormulaC19H25N2O2-
Molecular Weight313.42 g/mol
Exact Mass313.19
IUPAC Name3-[2-[(1R)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-2,2-dimethylbutanoate
SMILESCc1cccc([C@@H](C)c2nccn2C(C)C(C)(C)C(=O)[O-])c1C
InChIInChI=1S/C19H26N2O2/c1-12-8-7-9-16(13(12)2)14(3)17-20-10-11-21(17)15(4)19(5,6)18(22)23/h7-11,14-15H,1-6H3,(H,22,23)/p-1/t14-,15?/m1/s1
InChIKeyNHZPUIFJVWUENY-GICMACPYSA-M
XLogP2.99
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-2,2-dimethylbutanoate?
The IUPAC name of 3-[2-[(1R)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-2,2-dimethylbutanoate (CID 24738938) is 3-[2-[(1R)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-2,2-dimethylbutanoate.
What is the SMILES notation for 3-[2-[(1R)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-2,2-dimethylbutanoate?
The canonical SMILES for 3-[2-[(1R)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-2,2-dimethylbutanoate is Cc1cccc([C@@H](C)c2nccn2C(C)C(C)(C)C(=O)[O-])c1C.
What is the InChIKey of 3-[2-[(1R)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-2,2-dimethylbutanoate?
The InChIKey is NHZPUIFJVWUENY-GICMACPYSA-M. The full InChI is InChI=1S/C19H26N2O2/c1-12-8-7-9-16(13(12)2)14(3)17-20-10-11-21(17)15(4)19(5,6)18(22)23/h7-11,14-15H,1-6H3,(H,22,23)/p-1/t14-,15?/m1/s1.
What are the key properties of 3-[2-[(1R)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-2,2-dimethylbutanoate?
3-[2-[(1R)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-2,2-dimethylbutanoate has a molecular weight of 313.42 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1R)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-2,2-dimethylbutanoate is sourced from PubChem (CID 24738938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).