[3-[1-[2-(2,2-dimethylpropanoyl)-1H-imidazol-5-yl]ethyl]-2-methylphenyl]methyl 2,2-dimethylpropanoate

C23H32N2O3 — CID 123603546

IUPAC[3-[1-[2-(2,2-dimethylpropanoyl)-1H-imidazol-5-yl]ethyl]-2-methylphenyl]methyl 2,2-dimethylpropanoate
SMILESCc1c(COC(=O)C(C)(C)C)cccc1C(C)c1cnc(C(=O)C(C)(C)C)[nH]1
InChIInChI=1S/C23H32N2O3/c1-14-16(13-28-21(27)23(6,7)8)10-9-11-17(14)15(2)18-12-24-20(25-18)19(26)22(3,4)5/h9-12,15H,13H2,1-8H3,(H,24,25)
InChIKeyZAERAZDPVCWDHV-UHFFFAOYSA-N
MW384.52 g/mol
LogP5.19
Rot. Bonds5

About [3-[1-[2-(2,2-dimethylpropanoyl)-1H-imidazol-5-yl]ethyl]-2-methylphenyl]methyl 2,2-dimethylpropanoate

[3-[1-[2-(2,2-dimethylpropanoyl)-1H-imidazol-5-yl]ethyl]-2-methylphenyl]methyl 2,2-dimethylpropanoate (PubChem CID 123603546) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is [3-[1-[2-(2,2-dimethylpropanoyl)-1H-imidazol-5-yl]ethyl]-2-methylphenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-[1-[2-(2,2-dimethylpropanoyl)-1H-imidazol-5-yl]ethyl]-2-methylphenyl]methyl 2,2-dimethylpropanoate
PubChem CID123603546
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Name[3-[1-[2-(2,2-dimethylpropanoyl)-1H-imidazol-5-yl]ethyl]-2-methylphenyl]methyl 2,2-dimethylpropanoate
SMILESCc1c(COC(=O)C(C)(C)C)cccc1C(C)c1cnc(C(=O)C(C)(C)C)[nH]1
InChIInChI=1S/C23H32N2O3/c1-14-16(13-28-21(27)23(6,7)8)10-9-11-17(14)15(2)18-12-24-20(25-18)19(26)22(3,4)5/h9-12,15H,13H2,1-8H3,(H,24,25)
InChIKeyZAERAZDPVCWDHV-UHFFFAOYSA-N
XLogP5.19
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-[1-[2-(2,2-dimethylpropanoyl)-1H-imidazol-5-yl]ethyl]-2-methylphenyl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

2-[3-(1H-imidazol-4-ylmethyl)phenyl]-5,5-dimethyl-5,6-dihydro-4H-1,3-oxazine
CID 24825527
methyl 2-[4-[2-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoate
CID 155552947
1H-Imidazole, 4-((2,6-dimethylphenyl)ethoxymethyl)-, monohydrochloride
CID 3061234
methyl 2-[4-[3-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]propyl]phenyl]benzoate
CID 155557839
5-[(2,6-dimethylphenyl)-ethoxymethyl]-1H-imidazole
CID 3061235
methyl 3-[1-(1H-imidazol-5-yl)ethyl]-2-methylbenzoate
CID 10332068
benzyl 3-[(5-ethyl-1H-imidazol-2-yl)amino]propanoate
CID 21284820
2-(3-Benzyloxypropyl)-4-isopropyl-1h-imidazole
CID 22130955
5-[2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]ethyl]-1H-imidazole-2-carboxylic acid
CID 53852569
methyl 4-[1-(5-formyl-1H-imidazol-2-yl)pentyl]benzoate
CID 53958554
methyl 4-[2-acetyloxy-1-(2-butyl-1H-imidazol-5-yl)ethyl]benzoate
CID 54454199
[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 2-methylpropanoate
CID 56927167

Frequently Asked Questions

What is the IUPAC name of [3-[1-[2-(2,2-dimethylpropanoyl)-1H-imidazol-5-yl]ethyl]-2-methylphenyl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [3-[1-[2-(2,2-dimethylpropanoyl)-1H-imidazol-5-yl]ethyl]-2-methylphenyl]methyl 2,2-dimethylpropanoate (CID 123603546) is [3-[1-[2-(2,2-dimethylpropanoyl)-1H-imidazol-5-yl]ethyl]-2-methylphenyl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [3-[1-[2-(2,2-dimethylpropanoyl)-1H-imidazol-5-yl]ethyl]-2-methylphenyl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [3-[1-[2-(2,2-dimethylpropanoyl)-1H-imidazol-5-yl]ethyl]-2-methylphenyl]methyl 2,2-dimethylpropanoate is Cc1c(COC(=O)C(C)(C)C)cccc1C(C)c1cnc(C(=O)C(C)(C)C)[nH]1.
What is the InChIKey of [3-[1-[2-(2,2-dimethylpropanoyl)-1H-imidazol-5-yl]ethyl]-2-methylphenyl]methyl 2,2-dimethylpropanoate?
The InChIKey is ZAERAZDPVCWDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-14-16(13-28-21(27)23(6,7)8)10-9-11-17(14)15(2)18-12-24-20(25-18)19(26)22(3,4)5/h9-12,15H,13H2,1-8H3,(H,24,25).
What are the key properties of [3-[1-[2-(2,2-dimethylpropanoyl)-1H-imidazol-5-yl]ethyl]-2-methylphenyl]methyl 2,2-dimethylpropanoate?
[3-[1-[2-(2,2-dimethylpropanoyl)-1H-imidazol-5-yl]ethyl]-2-methylphenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 384.52 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[2-(2,2-dimethylpropanoyl)-1H-imidazol-5-yl]ethyl]-2-methylphenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 123603546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).