5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-dihydropyridine

C18H27N3O — CID 141198914

IUPAC5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-dihydropyridine
SMILESCC(C)(C)c1nc(C2=CNCC=C2)cn1CC1CCOCC1
InChIInChI=1S/C18H27N3O/c1-18(2,3)17-20-16(15-5-4-8-19-11-15)13-21(17)12-14-6-9-22-10-7-14/h4-5,11,13-14,19H,6-10,12H2,1-3H3
InChIKeyPIMPMZGJAXVSGP-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.11
Rot. Bonds3

About 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-dihydropyridine

5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-dihydropyridine (PubChem CID 141198914) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-dihydropyridine.

Molecular Properties

Compound Name5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-dihydropyridine
PubChem CID141198914
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-dihydropyridine
SMILESCC(C)(C)c1nc(C2=CNCC=C2)cn1CC1CCOCC1
InChIInChI=1S/C18H27N3O/c1-18(2,3)17-20-16(15-5-4-8-19-11-15)13-21(17)12-14-6-9-22-10-7-14/h4-5,11,13-14,19H,6-10,12H2,1-3H3
InChIKeyPIMPMZGJAXVSGP-UHFFFAOYSA-N
XLogP3.11
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-dihydropyridine?
The IUPAC name of 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-dihydropyridine (CID 141198914) is 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-dihydropyridine.
What is the SMILES notation for 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-dihydropyridine?
The canonical SMILES for 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-dihydropyridine is CC(C)(C)c1nc(C2=CNCC=C2)cn1CC1CCOCC1.
What is the InChIKey of 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-dihydropyridine?
The InChIKey is PIMPMZGJAXVSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-18(2,3)17-20-16(15-5-4-8-19-11-15)13-21(17)12-14-6-9-22-10-7-14/h4-5,11,13-14,19H,6-10,12H2,1-3H3.
What are the key properties of 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-dihydropyridine?
5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-dihydropyridine has a molecular weight of 301.43 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-dihydropyridine is sourced from PubChem (CID 141198914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).