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

C17H23ClN2O2 — CID 171343579

IUPAC1-[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]ethyl acetate;hydrochloride
SMILESCC(=O)OC(C)n1cnc([C@@H](C)c2cccc(C)c2C)c1.Cl
InChIInChI=1S/C17H22N2O2.ClH/c1-11-7-6-8-16(12(11)2)13(3)17-9-19(10-18-17)14(4)21-15(5)20;/h6-10,13-14H,1-5H3;1H/t13-,14?;/m0./s1
InChIKeyLXWRIXJNHAOIOJ-GPFYXIAXSA-N
MW322.84 g/mol
LogP4.16
Rot. Bonds4

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

1-[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]ethyl acetate;hydrochloride (PubChem CID 171343579) has the molecular formula C17H23ClN2O2 and a molecular weight of 322.84 g/mol. Its IUPAC name is 1-[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]ethyl acetate;hydrochloride.

Molecular Properties

Compound Name1-[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]ethyl acetate;hydrochloride
PubChem CID171343579
Molecular FormulaC17H23ClN2O2
Molecular Weight322.84 g/mol
Exact Mass322.14
IUPAC Name1-[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]ethyl acetate;hydrochloride
SMILESCC(=O)OC(C)n1cnc([C@@H](C)c2cccc(C)c2C)c1.Cl
InChIInChI=1S/C17H22N2O2.ClH/c1-11-7-6-8-16(12(11)2)13(3)17-9-19(10-18-17)14(4)21-15(5)20;/h6-10,13-14H,1-5H3;1H/t13-,14?;/m0./s1
InChIKeyLXWRIXJNHAOIOJ-GPFYXIAXSA-N
XLogP4.16
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]ethyl acetate;hydrochloride?
The IUPAC name of 1-[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]ethyl acetate;hydrochloride (CID 171343579) is 1-[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]ethyl acetate;hydrochloride.
What is the SMILES notation for 1-[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]ethyl acetate;hydrochloride?
The canonical SMILES for 1-[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]ethyl acetate;hydrochloride is CC(=O)OC(C)n1cnc([C@@H](C)c2cccc(C)c2C)c1.Cl.
What is the InChIKey of 1-[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]ethyl acetate;hydrochloride?
The InChIKey is LXWRIXJNHAOIOJ-GPFYXIAXSA-N. The full InChI is InChI=1S/C17H22N2O2.ClH/c1-11-7-6-8-16(12(11)2)13(3)17-9-19(10-18-17)14(4)21-15(5)20;/h6-10,13-14H,1-5H3;1H/t13-,14?;/m0./s1.
What are the key properties of 1-[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]ethyl acetate;hydrochloride?
1-[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]ethyl acetate;hydrochloride has a molecular weight of 322.84 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]ethyl acetate;hydrochloride is sourced from PubChem (CID 171343579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).