6-[2-(4-tert-butylphenyl)ethyl]-4-hydroxydiazinan-3-one

C16H24N2O2 — CID 122197925

IUPAC6-[2-(4-tert-butylphenyl)ethyl]-4-hydroxydiazinan-3-one
SMILESCC(C)(C)c1ccc(CCC2CC(O)C(=O)NN2)cc1
InChIInChI=1S/C16H24N2O2/c1-16(2,3)12-7-4-11(5-8-12)6-9-13-10-14(19)15(20)18-17-13/h4-5,7-8,13-14,17,19H,6,9-10H2,1-3H3,(H,18,20)
InChIKeyKAVKMUUEXSTFSM-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.67
Rot. Bonds3

About 6-[2-(4-tert-butylphenyl)ethyl]-4-hydroxydiazinan-3-one

6-[2-(4-tert-butylphenyl)ethyl]-4-hydroxydiazinan-3-one (PubChem CID 122197925) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 6-[2-(4-tert-butylphenyl)ethyl]-4-hydroxydiazinan-3-one.

Molecular Properties

Compound Name6-[2-(4-tert-butylphenyl)ethyl]-4-hydroxydiazinan-3-one
PubChem CID122197925
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name6-[2-(4-tert-butylphenyl)ethyl]-4-hydroxydiazinan-3-one
SMILESCC(C)(C)c1ccc(CCC2CC(O)C(=O)NN2)cc1
InChIInChI=1S/C16H24N2O2/c1-16(2,3)12-7-4-11(5-8-12)6-9-13-10-14(19)15(20)18-17-13/h4-5,7-8,13-14,17,19H,6,9-10H2,1-3H3,(H,18,20)
InChIKeyKAVKMUUEXSTFSM-UHFFFAOYSA-N
XLogP1.67
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-tert-butylphenyl)ethyl]-4-hydroxydiazinan-3-one?
The IUPAC name of 6-[2-(4-tert-butylphenyl)ethyl]-4-hydroxydiazinan-3-one (CID 122197925) is 6-[2-(4-tert-butylphenyl)ethyl]-4-hydroxydiazinan-3-one.
What is the SMILES notation for 6-[2-(4-tert-butylphenyl)ethyl]-4-hydroxydiazinan-3-one?
The canonical SMILES for 6-[2-(4-tert-butylphenyl)ethyl]-4-hydroxydiazinan-3-one is CC(C)(C)c1ccc(CCC2CC(O)C(=O)NN2)cc1.
What is the InChIKey of 6-[2-(4-tert-butylphenyl)ethyl]-4-hydroxydiazinan-3-one?
The InChIKey is KAVKMUUEXSTFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-16(2,3)12-7-4-11(5-8-12)6-9-13-10-14(19)15(20)18-17-13/h4-5,7-8,13-14,17,19H,6,9-10H2,1-3H3,(H,18,20).
What are the key properties of 6-[2-(4-tert-butylphenyl)ethyl]-4-hydroxydiazinan-3-one?
6-[2-(4-tert-butylphenyl)ethyl]-4-hydroxydiazinan-3-one has a molecular weight of 276.38 g/mol, XLogP of 1.67, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-tert-butylphenyl)ethyl]-4-hydroxydiazinan-3-one is sourced from PubChem (CID 122197925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).