2-[3-(1H-imidazol-5-ylmethyl)phenyl]-4,4,6-trimethyl-5,6-dihydro-1,3-oxazine

C17H21N3O — CID 24825522

IUPAC2-[3-(1H-imidazol-5-ylmethyl)phenyl]-4,4,6-trimethyl-5,6-dihydro-1,3-oxazine
SMILESCC1CC(C)(C)N=C(c2cccc(Cc3cnc[nH]3)c2)O1
InChIInChI=1S/C17H21N3O/c1-12-9-17(2,3)20-16(21-12)14-6-4-5-13(7-14)8-15-10-18-11-19-15/h4-7,10-12H,8-9H2,1-3H3,(H,18,19)
InChIKeyAPQJKSFOISLQFF-UHFFFAOYSA-N
MW283.38 g/mol
LogP3.33
Rot. Bonds3

About 2-[3-(1H-imidazol-5-ylmethyl)phenyl]-4,4,6-trimethyl-5,6-dihydro-1,3-oxazine

2-[3-(1H-imidazol-5-ylmethyl)phenyl]-4,4,6-trimethyl-5,6-dihydro-1,3-oxazine (PubChem CID 24825522) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 2-[3-(1H-imidazol-5-ylmethyl)phenyl]-4,4,6-trimethyl-5,6-dihydro-1,3-oxazine.

Molecular Properties

Compound Name2-[3-(1H-imidazol-5-ylmethyl)phenyl]-4,4,6-trimethyl-5,6-dihydro-1,3-oxazine
PubChem CID24825522
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name2-[3-(1H-imidazol-5-ylmethyl)phenyl]-4,4,6-trimethyl-5,6-dihydro-1,3-oxazine
SMILESCC1CC(C)(C)N=C(c2cccc(Cc3cnc[nH]3)c2)O1
InChIInChI=1S/C17H21N3O/c1-12-9-17(2,3)20-16(21-12)14-6-4-5-13(7-14)8-15-10-18-11-19-15/h4-7,10-12H,8-9H2,1-3H3,(H,18,19)
InChIKeyAPQJKSFOISLQFF-UHFFFAOYSA-N
XLogP3.33
TPSA50.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-imidazol-5-ylmethyl)phenyl]-4,4,6-trimethyl-5,6-dihydro-1,3-oxazine?
The IUPAC name of 2-[3-(1H-imidazol-5-ylmethyl)phenyl]-4,4,6-trimethyl-5,6-dihydro-1,3-oxazine (CID 24825522) is 2-[3-(1H-imidazol-5-ylmethyl)phenyl]-4,4,6-trimethyl-5,6-dihydro-1,3-oxazine.
What is the SMILES notation for 2-[3-(1H-imidazol-5-ylmethyl)phenyl]-4,4,6-trimethyl-5,6-dihydro-1,3-oxazine?
The canonical SMILES for 2-[3-(1H-imidazol-5-ylmethyl)phenyl]-4,4,6-trimethyl-5,6-dihydro-1,3-oxazine is CC1CC(C)(C)N=C(c2cccc(Cc3cnc[nH]3)c2)O1.
What is the InChIKey of 2-[3-(1H-imidazol-5-ylmethyl)phenyl]-4,4,6-trimethyl-5,6-dihydro-1,3-oxazine?
The InChIKey is APQJKSFOISLQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-12-9-17(2,3)20-16(21-12)14-6-4-5-13(7-14)8-15-10-18-11-19-15/h4-7,10-12H,8-9H2,1-3H3,(H,18,19).
What are the key properties of 2-[3-(1H-imidazol-5-ylmethyl)phenyl]-4,4,6-trimethyl-5,6-dihydro-1,3-oxazine?
2-[3-(1H-imidazol-5-ylmethyl)phenyl]-4,4,6-trimethyl-5,6-dihydro-1,3-oxazine has a molecular weight of 283.38 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-imidazol-5-ylmethyl)phenyl]-4,4,6-trimethyl-5,6-dihydro-1,3-oxazine is sourced from PubChem (CID 24825522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).