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

C19H25ClN2O2 — CID 171347655

IUPAC[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl cyclobutanecarboxylate;hydrochloride
SMILESCc1cccc([C@H](C)c2cn(COC(=O)C3CCC3)cn2)c1C.Cl
InChIInChI=1S/C19H24N2O2.ClH/c1-13-6-4-9-17(14(13)2)15(3)18-10-21(11-20-18)12-23-19(22)16-7-5-8-16;/h4,6,9-11,15-16H,5,7-8,12H2,1-3H3;1H/t15-;/m0./s1
InChIKeyICEFEMSMGFIKOE-RSAXXLAASA-N
MW348.87 g/mol
LogP4.37
Rot. Bonds5

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

[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl cyclobutanecarboxylate;hydrochloride (PubChem CID 171347655) has the molecular formula C19H25ClN2O2 and a molecular weight of 348.87 g/mol. Its IUPAC name is [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl cyclobutanecarboxylate;hydrochloride.

Molecular Properties

Compound Name[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl cyclobutanecarboxylate;hydrochloride
PubChem CID171347655
Molecular FormulaC19H25ClN2O2
Molecular Weight348.87 g/mol
Exact Mass348.16
IUPAC Name[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl cyclobutanecarboxylate;hydrochloride
SMILESCc1cccc([C@H](C)c2cn(COC(=O)C3CCC3)cn2)c1C.Cl
InChIInChI=1S/C19H24N2O2.ClH/c1-13-6-4-9-17(14(13)2)15(3)18-10-21(11-20-18)12-23-19(22)16-7-5-8-16;/h4,6,9-11,15-16H,5,7-8,12H2,1-3H3;1H/t15-;/m0./s1
InChIKeyICEFEMSMGFIKOE-RSAXXLAASA-N
XLogP4.37
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.87
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl cyclobutanecarboxylate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl cyclobutanecarboxylate;hydrochloride?
The IUPAC name of [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl cyclobutanecarboxylate;hydrochloride (CID 171347655) is [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl cyclobutanecarboxylate;hydrochloride.
What is the SMILES notation for [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl cyclobutanecarboxylate;hydrochloride?
The canonical SMILES for [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl cyclobutanecarboxylate;hydrochloride is Cc1cccc([C@H](C)c2cn(COC(=O)C3CCC3)cn2)c1C.Cl.
What is the InChIKey of [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl cyclobutanecarboxylate;hydrochloride?
The InChIKey is ICEFEMSMGFIKOE-RSAXXLAASA-N. The full InChI is InChI=1S/C19H24N2O2.ClH/c1-13-6-4-9-17(14(13)2)15(3)18-10-21(11-20-18)12-23-19(22)16-7-5-8-16;/h4,6,9-11,15-16H,5,7-8,12H2,1-3H3;1H/t15-;/m0./s1.
What are the key properties of [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl cyclobutanecarboxylate;hydrochloride?
[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl cyclobutanecarboxylate;hydrochloride has a molecular weight of 348.87 g/mol, XLogP of 4.37, 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 cyclobutanecarboxylate;hydrochloride is sourced from PubChem (CID 171347655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).