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

C18H25ClN2O3 — CID 171352951

IUPAC[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl propan-2-yl carbonate;hydrochloride
SMILESCc1cccc([C@H](C)c2cn(COC(=O)OC(C)C)cn2)c1C.Cl
InChIInChI=1S/C18H24N2O3.ClH/c1-12(2)23-18(21)22-11-20-9-17(19-10-20)15(5)16-8-6-7-13(3)14(16)4;/h6-10,12,15H,11H2,1-5H3;1H/t15-;/m0./s1
InChIKeyUSGMDQGNFMMYKS-RSAXXLAASA-N
MW352.86 g/mol
LogP4.59
Rot. Bonds5

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

[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl propan-2-yl carbonate;hydrochloride (PubChem CID 171352951) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl propan-2-yl carbonate;hydrochloride.

Molecular Properties

Compound Name[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl propan-2-yl carbonate;hydrochloride
PubChem CID171352951
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC Name[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl propan-2-yl carbonate;hydrochloride
SMILESCc1cccc([C@H](C)c2cn(COC(=O)OC(C)C)cn2)c1C.Cl
InChIInChI=1S/C18H24N2O3.ClH/c1-12(2)23-18(21)22-11-20-9-17(19-10-20)15(5)16-8-6-7-13(3)14(16)4;/h6-10,12,15H,11H2,1-5H3;1H/t15-;/m0./s1
InChIKeyUSGMDQGNFMMYKS-RSAXXLAASA-N
XLogP4.59
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl ethyl carbonate
CID 171346206
[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl benzoate;hydrochloride
CID 171354375
[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl prop-2-enoate
CID 171749273
4-[1-(2,3-dimethylphenyl)ethyl]-1-methylimidazole
CID 134093732
[2-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl 2-methylpropanoate
CID 66771153
tert-butyl N-[(2S)-1-[4-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123434799
[2-[(1R)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl 2,2-dimethylpropanoate
CID 68677889
(2,3-dimethylphenyl)-(1-methylimidazol-4-yl)methanol
CID 107978292
2-ethylbutyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771691
(2-chloro-3-methylphenyl)-(1-ethylimidazol-4-yl)methanamine
CID 114272933
ethyl 2-(2,3-dimethylphenyl)-2-fluoroacetate
CID 79366968
2,2,2-trifluoroethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771119

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl propan-2-yl carbonate;hydrochloride?
The IUPAC name of [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl propan-2-yl carbonate;hydrochloride (CID 171352951) is [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl propan-2-yl carbonate;hydrochloride.
What is the SMILES notation for [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl propan-2-yl carbonate;hydrochloride?
The canonical SMILES for [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl propan-2-yl carbonate;hydrochloride is Cc1cccc([C@H](C)c2cn(COC(=O)OC(C)C)cn2)c1C.Cl.
What is the InChIKey of [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl propan-2-yl carbonate;hydrochloride?
The InChIKey is USGMDQGNFMMYKS-RSAXXLAASA-N. The full InChI is InChI=1S/C18H24N2O3.ClH/c1-12(2)23-18(21)22-11-20-9-17(19-10-20)15(5)16-8-6-7-13(3)14(16)4;/h6-10,12,15H,11H2,1-5H3;1H/t15-;/m0./s1.
What are the key properties of [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl propan-2-yl carbonate;hydrochloride?
[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl propan-2-yl carbonate;hydrochloride has a molecular weight of 352.86 g/mol, XLogP of 4.59, 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 propan-2-yl carbonate;hydrochloride is sourced from PubChem (CID 171352951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).