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

C21H23ClN2O2 — CID 171354375

IUPAC[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl benzoate;hydrochloride
SMILESCc1cccc([C@H](C)c2cn(COC(=O)c3ccccc3)cn2)c1C.Cl
InChIInChI=1S/C21H22N2O2.ClH/c1-15-8-7-11-19(16(15)2)17(3)20-12-23(13-22-20)14-25-21(24)18-9-5-4-6-10-18;/h4-13,17H,14H2,1-3H3;1H/t17-;/m0./s1
InChIKeyHJJIDUAFAMGQTN-LMOVPXPDSA-N
MW370.88 g/mol
LogP4.89
Rot. Bonds5

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

[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl benzoate;hydrochloride (PubChem CID 171354375) has the molecular formula C21H23ClN2O2 and a molecular weight of 370.88 g/mol. Its IUPAC name is [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl benzoate;hydrochloride.

Molecular Properties

Compound Name[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl benzoate;hydrochloride
PubChem CID171354375
Molecular FormulaC21H23ClN2O2
Molecular Weight370.88 g/mol
Exact Mass370.14
IUPAC Name[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl benzoate;hydrochloride
SMILESCc1cccc([C@H](C)c2cn(COC(=O)c3ccccc3)cn2)c1C.Cl
InChIInChI=1S/C21H22N2O2.ClH/c1-15-8-7-11-19(16(15)2)17(3)20-12-23(13-22-20)14-25-21(24)18-9-5-4-6-10-18;/h4-13,17H,14H2,1-3H3;1H/t17-;/m0./s1
InChIKeyHJJIDUAFAMGQTN-LMOVPXPDSA-N
XLogP4.89
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 54.89
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 benzoate;hydrochloride?
The IUPAC name of [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl benzoate;hydrochloride (CID 171354375) is [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl benzoate;hydrochloride.
What is the SMILES notation for [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl benzoate;hydrochloride?
The canonical SMILES for [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl benzoate;hydrochloride is Cc1cccc([C@H](C)c2cn(COC(=O)c3ccccc3)cn2)c1C.Cl.
What is the InChIKey of [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl benzoate;hydrochloride?
The InChIKey is HJJIDUAFAMGQTN-LMOVPXPDSA-N. The full InChI is InChI=1S/C21H22N2O2.ClH/c1-15-8-7-11-19(16(15)2)17(3)20-12-23(13-22-20)14-25-21(24)18-9-5-4-6-10-18;/h4-13,17H,14H2,1-3H3;1H/t17-;/m0./s1.
What are the key properties of [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl benzoate;hydrochloride?
[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl benzoate;hydrochloride has a molecular weight of 370.88 g/mol, XLogP of 4.89, 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 benzoate;hydrochloride is sourced from PubChem (CID 171354375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).