1-benzoyl-2-tert-butyl-3-methyl-1,3-diazinan-4-one

C16H22N2O2 — CID 14889077

IUPAC1-benzoyl-2-tert-butyl-3-methyl-1,3-diazinan-4-one
SMILESCN1C(=O)CCN(C(=O)c2ccccc2)C1C(C)(C)C
InChIInChI=1S/C16H22N2O2/c1-16(2,3)15-17(4)13(19)10-11-18(15)14(20)12-8-6-5-7-9-12/h5-9,15H,10-11H2,1-4H3
InChIKeyXEOBSMIUNSHXJO-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.36
Rot. Bonds1

About 1-benzoyl-2-tert-butyl-3-methyl-1,3-diazinan-4-one

1-benzoyl-2-tert-butyl-3-methyl-1,3-diazinan-4-one (PubChem CID 14889077) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-benzoyl-2-tert-butyl-3-methyl-1,3-diazinan-4-one.

Molecular Properties

Compound Name1-benzoyl-2-tert-butyl-3-methyl-1,3-diazinan-4-one
PubChem CID14889077
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-benzoyl-2-tert-butyl-3-methyl-1,3-diazinan-4-one
SMILESCN1C(=O)CCN(C(=O)c2ccccc2)C1C(C)(C)C
InChIInChI=1S/C16H22N2O2/c1-16(2,3)15-17(4)13(19)10-11-18(15)14(20)12-8-6-5-7-9-12/h5-9,15H,10-11H2,1-4H3
InChIKeyXEOBSMIUNSHXJO-UHFFFAOYSA-N
XLogP2.36
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-2-tert-butyl-3-methyl-1,3-diazinan-4-one?
The IUPAC name of 1-benzoyl-2-tert-butyl-3-methyl-1,3-diazinan-4-one (CID 14889077) is 1-benzoyl-2-tert-butyl-3-methyl-1,3-diazinan-4-one.
What is the SMILES notation for 1-benzoyl-2-tert-butyl-3-methyl-1,3-diazinan-4-one?
The canonical SMILES for 1-benzoyl-2-tert-butyl-3-methyl-1,3-diazinan-4-one is CN1C(=O)CCN(C(=O)c2ccccc2)C1C(C)(C)C.
What is the InChIKey of 1-benzoyl-2-tert-butyl-3-methyl-1,3-diazinan-4-one?
The InChIKey is XEOBSMIUNSHXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-16(2,3)15-17(4)13(19)10-11-18(15)14(20)12-8-6-5-7-9-12/h5-9,15H,10-11H2,1-4H3.
What are the key properties of 1-benzoyl-2-tert-butyl-3-methyl-1,3-diazinan-4-one?
1-benzoyl-2-tert-butyl-3-methyl-1,3-diazinan-4-one has a molecular weight of 274.36 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-2-tert-butyl-3-methyl-1,3-diazinan-4-one is sourced from PubChem (CID 14889077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).