tert-butyl 4-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoate

C20H28N2O3 — CID 10569476

IUPACtert-butyl 4-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoate
SMILESCCCCc1ncc(CO)n1Cc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H28N2O3/c1-5-6-7-18-21-12-17(14-23)22(18)13-15-8-10-16(11-9-15)19(24)25-20(2,3)4/h8-12,23H,5-7,13-14H2,1-4H3
InChIKeyRLLGLLXLZPXEBR-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.72
Rot. Bonds7

About tert-butyl 4-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoate

tert-butyl 4-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoate (PubChem CID 10569476) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is tert-butyl 4-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoate
PubChem CID10569476
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Nametert-butyl 4-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoate
SMILESCCCCc1ncc(CO)n1Cc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H28N2O3/c1-5-6-7-18-21-12-17(14-23)22(18)13-15-8-10-16(11-9-15)19(24)25-20(2,3)4/h8-12,23H,5-7,13-14H2,1-4H3
InChIKeyRLLGLLXLZPXEBR-UHFFFAOYSA-N
XLogP3.72
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[[2-butyl-5-(chloromethyl)imidazol-1-yl]methyl]benzoate
CID 10642438
4-[[2-butyl-5-(1-carboxyethenyl)imidazol-1-yl]methyl]benzoic acid
CID 22464021
4-[[2-butyl-5-(2-carboxy-3-phenylpropyl)imidazol-1-yl]methyl]benzoic acid
CID 54294497
2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)-2-methylpropanoic acid
CID 22400417
4-[[2-butyl-5-[(2-sulfanylbutanoylamino)methyl]imidazol-1-yl]methyl]benzoic acid
CID 87218895
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
3-[2-[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]ethylsulfanyl]benzoic acid
CID 67753581
tert-butyl 4-[4-[(2-butylbenzimidazol-1-yl)methyl]phenyl]naphthalene-2-carboxylate
CID 142629693
2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid
CID 15069196
4-[[2-butyl-5-[[[(2R)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid
CID 87218950
(E)-2-benzyl-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]prop-2-enoic acid
CID 67849095
tert-butyl 2-[4-[(3-butyl-5-oxo-1,2,4-oxadiazol-4-yl)methyl]phenyl]benzoate
CID 57006418

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoate?
The IUPAC name of tert-butyl 4-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoate (CID 10569476) is tert-butyl 4-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoate.
What is the SMILES notation for tert-butyl 4-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoate?
The canonical SMILES for tert-butyl 4-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoate is CCCCc1ncc(CO)n1Cc1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoate?
The InChIKey is RLLGLLXLZPXEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-5-6-7-18-21-12-17(14-23)22(18)13-15-8-10-16(11-9-15)19(24)25-20(2,3)4/h8-12,23H,5-7,13-14H2,1-4H3.
What are the key properties of tert-butyl 4-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoate?
tert-butyl 4-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoate has a molecular weight of 344.46 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 10569476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).