benzyl 2-[5-(3,3-dimethylbutyl)-2-methylphenyl]-1H-imidazole-5-carboxylate

C24H28N2O2 — CID 90921024

IUPACbenzyl 2-[5-(3,3-dimethylbutyl)-2-methylphenyl]-1H-imidazole-5-carboxylate
SMILESCc1ccc(CCC(C)(C)C)cc1-c1ncc(C(=O)OCc2ccccc2)[nH]1
InChIInChI=1S/C24H28N2O2/c1-17-10-11-18(12-13-24(2,3)4)14-20(17)22-25-15-21(26-22)23(27)28-16-19-8-6-5-7-9-19/h5-11,14-15H,12-13,16H2,1-4H3,(H,25,26)
InChIKeyVJIOXAJLLAFPLX-UHFFFAOYSA-N
MW376.50 g/mol
LogP5.72
Rot. Bonds6

About benzyl 2-[5-(3,3-dimethylbutyl)-2-methylphenyl]-1H-imidazole-5-carboxylate

benzyl 2-[5-(3,3-dimethylbutyl)-2-methylphenyl]-1H-imidazole-5-carboxylate (PubChem CID 90921024) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is benzyl 2-[5-(3,3-dimethylbutyl)-2-methylphenyl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[5-(3,3-dimethylbutyl)-2-methylphenyl]-1H-imidazole-5-carboxylate
PubChem CID90921024
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Namebenzyl 2-[5-(3,3-dimethylbutyl)-2-methylphenyl]-1H-imidazole-5-carboxylate
SMILESCc1ccc(CCC(C)(C)C)cc1-c1ncc(C(=O)OCc2ccccc2)[nH]1
InChIInChI=1S/C24H28N2O2/c1-17-10-11-18(12-13-24(2,3)4)14-20(17)22-25-15-21(26-22)23(27)28-16-19-8-6-5-7-9-19/h5-11,14-15H,12-13,16H2,1-4H3,(H,25,26)
InChIKeyVJIOXAJLLAFPLX-UHFFFAOYSA-N
XLogP5.72
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 2-(6-bromo-3-pyridinyl)-1H-imidazole-5-carboxylate
CID 86698188
2-[5-[2-(1-adamantyl)ethyl]-2-methylphenyl]-1H-imidazole-5-carboxylic acid
CID 57247800
2-[2-(2-methylphenyl)-1H-imidazol-5-yl]-2-oxoacetic acid
CID 82474265
benzyl 5-methyl-4-[(2-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-3-yl)sulfanyl]-1H-pyrrole-2-carboxylate
CID 11236529
benzyl 2-bromo-1H-pyrrolo[3,2-b]pyridine-6-carboxylate
CID 141347115
tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]-1H-imidazole-5-carboxylate
CID 70512415
benzyl 2-tert-butyl-5-methyl-1H-imidazole-4-carboxylate
CID 142503574
[(1S)-1-[6-[2-[2-[(1S)-1-(phenylmethoxycarbonylamino)propyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]propyl]carbamic acid
CID 67530809
5-O-benzyl 3-O-methyl 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11442124
benzyl 3,5-dimethyl-4-phenylmethoxybenzoate
CID 59301811
dibenzyl 4,6-dimethylpyridine-2,3-dicarboxylate
CID 170190396
ethyl 4-methyl-6-phenylmethoxy-1H-indole-2-carboxylate
CID 22720009

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[5-(3,3-dimethylbutyl)-2-methylphenyl]-1H-imidazole-5-carboxylate?
The IUPAC name of benzyl 2-[5-(3,3-dimethylbutyl)-2-methylphenyl]-1H-imidazole-5-carboxylate (CID 90921024) is benzyl 2-[5-(3,3-dimethylbutyl)-2-methylphenyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for benzyl 2-[5-(3,3-dimethylbutyl)-2-methylphenyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for benzyl 2-[5-(3,3-dimethylbutyl)-2-methylphenyl]-1H-imidazole-5-carboxylate is Cc1ccc(CCC(C)(C)C)cc1-c1ncc(C(=O)OCc2ccccc2)[nH]1.
What is the InChIKey of benzyl 2-[5-(3,3-dimethylbutyl)-2-methylphenyl]-1H-imidazole-5-carboxylate?
The InChIKey is VJIOXAJLLAFPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-17-10-11-18(12-13-24(2,3)4)14-20(17)22-25-15-21(26-22)23(27)28-16-19-8-6-5-7-9-19/h5-11,14-15H,12-13,16H2,1-4H3,(H,25,26).
What are the key properties of benzyl 2-[5-(3,3-dimethylbutyl)-2-methylphenyl]-1H-imidazole-5-carboxylate?
benzyl 2-[5-(3,3-dimethylbutyl)-2-methylphenyl]-1H-imidazole-5-carboxylate has a molecular weight of 376.50 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[5-(3,3-dimethylbutyl)-2-methylphenyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 90921024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).