2-methylpropyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate;hydrochloride

C18H25ClN2O2 — CID 171342375

IUPAC2-methylpropyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate;hydrochloride
SMILESCc1cccc([C@H](C)c2cn(C(=O)OCC(C)C)cn2)c1C.Cl
InChIInChI=1S/C18H24N2O2.ClH/c1-12(2)10-22-18(21)20-9-17(19-11-20)15(5)16-8-6-7-13(3)14(16)4;/h6-9,11-12,15H,10H2,1-5H3;1H/t15-;/m0./s1
InChIKeyWKNHAQSVWSWKNT-RSAXXLAASA-N
MW336.86 g/mol
LogP4.71
Rot. Bonds4

About 2-methylpropyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate;hydrochloride

2-methylpropyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate;hydrochloride (PubChem CID 171342375) has the molecular formula C18H25ClN2O2 and a molecular weight of 336.86 g/mol. Its IUPAC name is 2-methylpropyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name2-methylpropyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate;hydrochloride
PubChem CID171342375
Molecular FormulaC18H25ClN2O2
Molecular Weight336.86 g/mol
Exact Mass336.16
IUPAC Name2-methylpropyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate;hydrochloride
SMILESCc1cccc([C@H](C)c2cn(C(=O)OCC(C)C)cn2)c1C.Cl
InChIInChI=1S/C18H24N2O2.ClH/c1-12(2)10-22-18(21)20-9-17(19-11-20)15(5)16-8-6-7-13(3)14(16)4;/h6-9,11-12,15H,10H2,1-5H3;1H/t15-;/m0./s1
InChIKeyWKNHAQSVWSWKNT-RSAXXLAASA-N
XLogP4.71
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.86
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 171342525
1-[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]ethyl propanoate;hydrochloride
CID 171342246
[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl propanoate;hydrochloride
CID 171342543
[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl 2-methylpropanoate;hydrochloride
CID 171343300
methyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate;hydrochloride
CID 171343532
ethyl 2-[[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methoxycarbonyloxy]acetate;hydrochloride
CID 171343572
1-[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]ethyl acetate;hydrochloride
CID 171343579
[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl cyclopropanecarboxylate;hydrochloride
CID 171345385
[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl ethyl carbonate;hydrochloride
CID 171346205
cyclopropyl [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl carbonate;hydrochloride
CID 171346761
cyclobutyl [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl carbonate;hydrochloride
CID 171347006
[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl cyclobutanecarboxylate;hydrochloride
CID 171347655

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate;hydrochloride?
The IUPAC name of 2-methylpropyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate;hydrochloride (CID 171342375) is 2-methylpropyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate;hydrochloride.
What is the SMILES notation for 2-methylpropyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate;hydrochloride?
The canonical SMILES for 2-methylpropyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate;hydrochloride is Cc1cccc([C@H](C)c2cn(C(=O)OCC(C)C)cn2)c1C.Cl.
What is the InChIKey of 2-methylpropyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate;hydrochloride?
The InChIKey is WKNHAQSVWSWKNT-RSAXXLAASA-N. The full InChI is InChI=1S/C18H24N2O2.ClH/c1-12(2)10-22-18(21)20-9-17(19-11-20)15(5)16-8-6-7-13(3)14(16)4;/h6-9,11-12,15H,10H2,1-5H3;1H/t15-;/m0./s1.
What are the key properties of 2-methylpropyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate;hydrochloride?
2-methylpropyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate;hydrochloride has a molecular weight of 336.86 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate;hydrochloride is sourced from PubChem (CID 171342375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).