[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl 2-methylpropanoate;hydrochloride

C18H25ClN2O2 — CID 171343300

IUPAC[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl 2-methylpropanoate;hydrochloride
SMILESCc1cccc([C@H](C)c2cn(COC(=O)C(C)C)cn2)c1C.Cl
InChIInChI=1S/C18H24N2O2.ClH/c1-12(2)18(21)22-11-20-9-17(19-10-20)15(5)16-8-6-7-13(3)14(16)4;/h6-10,12,15H,11H2,1-5H3;1H/t15-;/m0./s1
InChIKeyQYGIIYGRBOWJEK-RSAXXLAASA-N
MW336.86 g/mol
LogP4.23
Rot. Bonds5

About [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl 2-methylpropanoate;hydrochloride

[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl 2-methylpropanoate;hydrochloride (PubChem CID 171343300) has the molecular formula C18H25ClN2O2 and a molecular weight of 336.86 g/mol. Its IUPAC name is [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl 2-methylpropanoate;hydrochloride.

Molecular Properties

Compound Name[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl 2-methylpropanoate;hydrochloride
PubChem CID171343300
Molecular FormulaC18H25ClN2O2
Molecular Weight336.86 g/mol
Exact Mass336.16
IUPAC Name[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl 2-methylpropanoate;hydrochloride
SMILESCc1cccc([C@H](C)c2cn(COC(=O)C(C)C)cn2)c1C.Cl
InChIInChI=1S/C18H24N2O2.ClH/c1-12(2)18(21)22-11-20-9-17(19-10-20)15(5)16-8-6-7-13(3)14(16)4;/h6-10,12,15H,11H2,1-5H3;1H/t15-;/m0./s1
InChIKeyQYGIIYGRBOWJEK-RSAXXLAASA-N
XLogP4.23
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.86
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl 2-methylpropanoate;hydrochloride?
The IUPAC name of [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl 2-methylpropanoate;hydrochloride (CID 171343300) is [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl 2-methylpropanoate;hydrochloride.
What is the SMILES notation for [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl 2-methylpropanoate;hydrochloride?
The canonical SMILES for [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl 2-methylpropanoate;hydrochloride is Cc1cccc([C@H](C)c2cn(COC(=O)C(C)C)cn2)c1C.Cl.
What is the InChIKey of [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl 2-methylpropanoate;hydrochloride?
The InChIKey is QYGIIYGRBOWJEK-RSAXXLAASA-N. The full InChI is InChI=1S/C18H24N2O2.ClH/c1-12(2)18(21)22-11-20-9-17(19-10-20)15(5)16-8-6-7-13(3)14(16)4;/h6-10,12,15H,11H2,1-5H3;1H/t15-;/m0./s1.
What are the key properties of [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl 2-methylpropanoate;hydrochloride?
[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl 2-methylpropanoate;hydrochloride has a molecular weight of 336.86 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl 2-methylpropanoate;hydrochloride is sourced from PubChem (CID 171343300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).