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

C18H25ClN2O2 — CID 171342246

IUPAC1-[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]ethyl propanoate;hydrochloride
SMILESCCC(=O)OC(C)n1cnc([C@@H](C)c2cccc(C)c2C)c1.Cl
InChIInChI=1S/C18H24N2O2.ClH/c1-6-18(21)22-15(5)20-10-17(19-11-20)14(4)16-9-7-8-12(2)13(16)3;/h7-11,14-15H,6H2,1-5H3;1H/t14-,15?;/m0./s1
InChIKeyQEPOCRTVRJFUBA-QDVCFFRGSA-N
MW336.86 g/mol
LogP4.55
Rot. Bonds5

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

1-[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]ethyl propanoate;hydrochloride (PubChem CID 171342246) has the molecular formula C18H25ClN2O2 and a molecular weight of 336.86 g/mol. Its IUPAC name is 1-[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]ethyl propanoate;hydrochloride.

Molecular Properties

Compound Name1-[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]ethyl propanoate;hydrochloride
PubChem CID171342246
Molecular FormulaC18H25ClN2O2
Molecular Weight336.86 g/mol
Exact Mass336.16
IUPAC Name1-[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]ethyl propanoate;hydrochloride
SMILESCCC(=O)OC(C)n1cnc([C@@H](C)c2cccc(C)c2C)c1.Cl
InChIInChI=1S/C18H24N2O2.ClH/c1-6-18(21)22-15(5)20-10-17(19-11-20)14(4)16-9-7-8-12(2)13(16)3;/h7-11,14-15H,6H2,1-5H3;1H/t14-,15?;/m0./s1
InChIKeyQEPOCRTVRJFUBA-QDVCFFRGSA-N
XLogP4.55
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 ≤ 54.55
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 propanoate;hydrochloride?
The IUPAC name of 1-[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]ethyl propanoate;hydrochloride (CID 171342246) is 1-[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]ethyl propanoate;hydrochloride.
What is the SMILES notation for 1-[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]ethyl propanoate;hydrochloride?
The canonical SMILES for 1-[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]ethyl propanoate;hydrochloride is CCC(=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 propanoate;hydrochloride?
The InChIKey is QEPOCRTVRJFUBA-QDVCFFRGSA-N. The full InChI is InChI=1S/C18H24N2O2.ClH/c1-6-18(21)22-15(5)20-10-17(19-11-20)14(4)16-9-7-8-12(2)13(16)3;/h7-11,14-15H,6H2,1-5H3;1H/t14-,15?;/m0./s1.
What are the key properties of 1-[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]ethyl propanoate;hydrochloride?
1-[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]ethyl propanoate;hydrochloride has a molecular weight of 336.86 g/mol, XLogP of 4.55, 5 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 propanoate;hydrochloride is sourced from PubChem (CID 171342246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).