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

C17H23ClN2O3 — CID 171346205

IUPAC[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl ethyl carbonate;hydrochloride
SMILESCCOC(=O)OCn1cnc([C@@H](C)c2cccc(C)c2C)c1.Cl
InChIInChI=1S/C17H22N2O3.ClH/c1-5-21-17(20)22-11-19-9-16(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
InChIKeyNFBMAMYBVSOKDP-UQKRIMTDSA-N
MW338.84 g/mol
LogP4.20
Rot. Bonds5

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

[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl ethyl carbonate;hydrochloride (PubChem CID 171346205) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.84 g/mol. Its IUPAC name is [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl ethyl carbonate;hydrochloride.

Molecular Properties

Compound Name[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl ethyl carbonate;hydrochloride
PubChem CID171346205
Molecular FormulaC17H23ClN2O3
Molecular Weight338.84 g/mol
Exact Mass338.14
IUPAC Name[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl ethyl carbonate;hydrochloride
SMILESCCOC(=O)OCn1cnc([C@@H](C)c2cccc(C)c2C)c1.Cl
InChIInChI=1S/C17H22N2O3.ClH/c1-5-21-17(20)22-11-19-9-16(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
InChIKeyNFBMAMYBVSOKDP-UQKRIMTDSA-N
XLogP4.20
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl ethyl carbonate;hydrochloride?
The IUPAC name of [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl ethyl carbonate;hydrochloride (CID 171346205) is [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl ethyl carbonate;hydrochloride.
What is the SMILES notation for [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl ethyl carbonate;hydrochloride?
The canonical SMILES for [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl ethyl carbonate;hydrochloride is CCOC(=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 ethyl carbonate;hydrochloride?
The InChIKey is NFBMAMYBVSOKDP-UQKRIMTDSA-N. The full InChI is InChI=1S/C17H22N2O3.ClH/c1-5-21-17(20)22-11-19-9-16(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 ethyl carbonate;hydrochloride?
[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl ethyl carbonate;hydrochloride has a molecular weight of 338.84 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl ethyl carbonate;hydrochloride is sourced from PubChem (CID 171346205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).