[2-[1-(3-chlorophenyl)ethyl]imidazol-1-yl]methyl 2,2-dimethylpropanoate

C17H21ClN2O2 — CID 66771446

IUPAC[2-[1-(3-chlorophenyl)ethyl]imidazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(c1cccc(Cl)c1)c1nccn1COC(=O)C(C)(C)C
InChIInChI=1S/C17H21ClN2O2/c1-12(13-6-5-7-14(18)10-13)15-19-8-9-20(15)11-22-16(21)17(2,3)4/h5-10,12H,11H2,1-4H3
InChIKeyWDRAKOTXPUJIDO-UHFFFAOYSA-N
MW320.82 g/mol
LogP4.24
Rot. Bonds4

About [2-[1-(3-chlorophenyl)ethyl]imidazol-1-yl]methyl 2,2-dimethylpropanoate

[2-[1-(3-chlorophenyl)ethyl]imidazol-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 66771446) has the molecular formula C17H21ClN2O2 and a molecular weight of 320.82 g/mol. Its IUPAC name is [2-[1-(3-chlorophenyl)ethyl]imidazol-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[1-(3-chlorophenyl)ethyl]imidazol-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID66771446
Molecular FormulaC17H21ClN2O2
Molecular Weight320.82 g/mol
Exact Mass320.13
IUPAC Name[2-[1-(3-chlorophenyl)ethyl]imidazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(c1cccc(Cl)c1)c1nccn1COC(=O)C(C)(C)C
InChIInChI=1S/C17H21ClN2O2/c1-12(13-6-5-7-14(18)10-13)15-19-8-9-20(15)11-22-16(21)17(2,3)4/h5-10,12H,11H2,1-4H3
InChIKeyWDRAKOTXPUJIDO-UHFFFAOYSA-N
XLogP4.24
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(1R)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl 2,2-dimethylpropanoate
CID 68677889
3-[2-[(3-chlorophenyl)-hydroxymethyl]imidazol-1-yl]butanoic acid
CID 174401931
(1S)-1-(3-chlorophenyl)-2-(2-methylsulfonylimidazol-1-yl)ethanol
CID 97243157
1-(3-chlorophenyl)-1-(2-propan-2-ylimidazol-1-yl)propan-2-amine
CID 55019605
(1R)-1-(3-chlorophenyl)-N-[2-(2-methylimidazol-1-yl)ethyl]ethanamine
CID 81372752
(1S)-1-(3-chlorophenyl)-N-[2-(2-methylimidazol-1-yl)ethyl]ethanamine
CID 81371719
N-[2-[2-[(1R)-1-phenylethyl]imidazol-1-yl]ethyl]acetamide
CID 95455710
[1-(3-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] 2,2-dimethylpropanoate
CID 42727215
3-(3-chlorophenyl)-1-pyrazol-1-ylbutan-1-one
CID 132543225
3-(3-chlorophenyl)-2-hydroxy-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]propanamide
CID 166218702
2-(3-chlorophenoxy)-1-(1-propylimidazol-2-yl)propan-1-one
CID 105100675
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 40529502

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-chlorophenyl)ethyl]imidazol-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [2-[1-(3-chlorophenyl)ethyl]imidazol-1-yl]methyl 2,2-dimethylpropanoate (CID 66771446) is [2-[1-(3-chlorophenyl)ethyl]imidazol-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[1-(3-chlorophenyl)ethyl]imidazol-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [2-[1-(3-chlorophenyl)ethyl]imidazol-1-yl]methyl 2,2-dimethylpropanoate is CC(c1cccc(Cl)c1)c1nccn1COC(=O)C(C)(C)C.
What is the InChIKey of [2-[1-(3-chlorophenyl)ethyl]imidazol-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is WDRAKOTXPUJIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O2/c1-12(13-6-5-7-14(18)10-13)15-19-8-9-20(15)11-22-16(21)17(2,3)4/h5-10,12H,11H2,1-4H3.
What are the key properties of [2-[1-(3-chlorophenyl)ethyl]imidazol-1-yl]methyl 2,2-dimethylpropanoate?
[2-[1-(3-chlorophenyl)ethyl]imidazol-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 320.82 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-chlorophenyl)ethyl]imidazol-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 66771446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).