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

C17H23ClN2O2 — CID 171342543

IUPAC[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl propanoate;hydrochloride
SMILESCCC(=O)OCn1cnc([C@@H](C)c2cccc(C)c2C)c1.Cl
InChIInChI=1S/C17H22N2O2.ClH/c1-5-17(20)21-11-19-9-16(18-10-19)14(4)15-8-6-7-12(2)13(15)3;/h6-10,14H,5,11H2,1-4H3;1H/t14-;/m0./s1
InChIKeyWLUJUAQPCXQUQC-UQKRIMTDSA-N
MW322.84 g/mol
LogP3.98
Rot. Bonds5

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

[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl propanoate;hydrochloride (PubChem CID 171342543) has the molecular formula C17H23ClN2O2 and a molecular weight of 322.84 g/mol. Its IUPAC name is [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl propanoate;hydrochloride.

Molecular Properties

Compound Name[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl propanoate;hydrochloride
PubChem CID171342543
Molecular FormulaC17H23ClN2O2
Molecular Weight322.84 g/mol
Exact Mass322.14
IUPAC Name[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl propanoate;hydrochloride
SMILESCCC(=O)OCn1cnc([C@@H](C)c2cccc(C)c2C)c1.Cl
InChIInChI=1S/C17H22N2O2.ClH/c1-5-17(20)21-11-19-9-16(18-10-19)14(4)15-8-6-7-12(2)13(15)3;/h6-10,14H,5,11H2,1-4H3;1H/t14-;/m0./s1
InChIKeyWLUJUAQPCXQUQC-UQKRIMTDSA-N
XLogP3.98
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 53.98
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 propanoate;hydrochloride?
The IUPAC name of [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl propanoate;hydrochloride (CID 171342543) is [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl propanoate;hydrochloride.
What is the SMILES notation for [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl propanoate;hydrochloride?
The canonical SMILES for [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl propanoate;hydrochloride is CCC(=O)OCn1cnc([C@@H](C)c2cccc(C)c2C)c1.Cl.
What is the InChIKey of [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl propanoate;hydrochloride?
The InChIKey is WLUJUAQPCXQUQC-UQKRIMTDSA-N. The full InChI is InChI=1S/C17H22N2O2.ClH/c1-5-17(20)21-11-19-9-16(18-10-19)14(4)15-8-6-7-12(2)13(15)3;/h6-10,14H,5,11H2,1-4H3;1H/t14-;/m0./s1.
What are the key properties of [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl propanoate;hydrochloride?
[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl propanoate;hydrochloride has a molecular weight of 322.84 g/mol, XLogP of 3.98, 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 propanoate;hydrochloride is sourced from PubChem (CID 171342543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).