propyl 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-2H-pyridine-3-carboxylate

C22H33N3O3 — CID 67456127

IUPACpropyl 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-2H-pyridine-3-carboxylate
SMILESCCCOC(=O)C1(c2cn(CC3CCOCC3)c(C(C)(C)C)n2)C=CC=NC1
InChIInChI=1S/C22H33N3O3/c1-5-11-28-20(26)22(9-6-10-23-16-22)18-15-25(19(24-18)21(2,3)4)14-17-7-12-27-13-8-17/h6,9-10,15,17H,5,7-8,11-14,16H2,1-4H3
InChIKeyZDMVTRXNNCPWGG-UHFFFAOYSA-N
MW387.52 g/mol
LogP3.44
Rot. Bonds6

About propyl 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-2H-pyridine-3-carboxylate

propyl 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-2H-pyridine-3-carboxylate (PubChem CID 67456127) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is propyl 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-2H-pyridine-3-carboxylate.

Molecular Properties

Compound Namepropyl 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-2H-pyridine-3-carboxylate
PubChem CID67456127
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Namepropyl 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-2H-pyridine-3-carboxylate
SMILESCCCOC(=O)C1(c2cn(CC3CCOCC3)c(C(C)(C)C)n2)C=CC=NC1
InChIInChI=1S/C22H33N3O3/c1-5-11-28-20(26)22(9-6-10-23-16-22)18-15-25(19(24-18)21(2,3)4)14-17-7-12-27-13-8-17/h6,9-10,15,17H,5,7-8,11-14,16H2,1-4H3
InChIKeyZDMVTRXNNCPWGG-UHFFFAOYSA-N
XLogP3.44
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]propanedioate
CID 11483725
Diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]-2-prop-2-enylpropanedioate
CID 11772490
3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-2H-pyridine-3-carboxylic acid
CID 67455785
Methyl 1-(3,7,11-trimethyl-2,6,10-dodecatrien-1-yl)-1H-imidazole-5-acetate
CID 67559228
3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N,N-diethyl-2H-pyridine-3-carboxamide
CID 68636589
Ethyl [1-(3,3-dimethylbutyl)-1H-imidazol-4-yl]acetate
CID 71202496
ethyl 3-methyl-8H-imidazo[1,5-a]pyridine-8-carboxylate
CID 89115051
ethyl 2-(6-chloro-7-methyl-8-propan-2-ylidene-7H-imidazo[1,2-a]pyridin-2-yl)propanoate
CID 170360147
Ethyl 1-(3-methylimidazol-4-yl)cyclopent-3-ene-1-carboxylate
CID 175892637
Ethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]acetate
CID 101263858
Ethyl 2-[1-(2-ethylbutyl)imidazol-4-yl]acetate
CID 166304788

Frequently Asked Questions

What is the IUPAC name of propyl 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-2H-pyridine-3-carboxylate?
The IUPAC name of propyl 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-2H-pyridine-3-carboxylate (CID 67456127) is propyl 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-2H-pyridine-3-carboxylate.
What is the SMILES notation for propyl 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-2H-pyridine-3-carboxylate?
The canonical SMILES for propyl 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-2H-pyridine-3-carboxylate is CCCOC(=O)C1(c2cn(CC3CCOCC3)c(C(C)(C)C)n2)C=CC=NC1.
What is the InChIKey of propyl 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-2H-pyridine-3-carboxylate?
The InChIKey is ZDMVTRXNNCPWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-5-11-28-20(26)22(9-6-10-23-16-22)18-15-25(19(24-18)21(2,3)4)14-17-7-12-27-13-8-17/h6,9-10,15,17H,5,7-8,11-14,16H2,1-4H3.
What are the key properties of propyl 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-2H-pyridine-3-carboxylate?
propyl 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-2H-pyridine-3-carboxylate has a molecular weight of 387.52 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-2H-pyridine-3-carboxylate is sourced from PubChem (CID 67456127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).