1-[(4-methylphenyl)methyl]-1,3-diazinan-2-one

C12H16N2O — CID 5076486

IUPAC1-[(4-methylphenyl)methyl]-1,3-diazinan-2-one
SMILESCc1ccc(CN2CCCNC2=O)cc1
InChIInChI=1S/C12H16N2O/c1-10-3-5-11(6-4-10)9-14-8-2-7-13-12(14)15/h3-6H,2,7-9H2,1H3,(H,13,15)
InChIKeyXAKRTOIHMJCULO-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.91
Rot. Bonds2

About 1-[(4-methylphenyl)methyl]-1,3-diazinan-2-one

1-[(4-methylphenyl)methyl]-1,3-diazinan-2-one (PubChem CID 5076486) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-1,3-diazinan-2-one
PubChem CID5076486
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name1-[(4-methylphenyl)methyl]-1,3-diazinan-2-one
SMILESCc1ccc(CN2CCCNC2=O)cc1
InChIInChI=1S/C12H16N2O/c1-10-3-5-11(6-4-10)9-14-8-2-7-13-12(14)15/h3-6H,2,7-9H2,1H3,(H,13,15)
InChIKeyXAKRTOIHMJCULO-UHFFFAOYSA-N
XLogP1.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-1,3-diazinan-2-one?
The IUPAC name of 1-[(4-methylphenyl)methyl]-1,3-diazinan-2-one (CID 5076486) is 1-[(4-methylphenyl)methyl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-1,3-diazinan-2-one?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-1,3-diazinan-2-one is Cc1ccc(CN2CCCNC2=O)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-1,3-diazinan-2-one?
The InChIKey is XAKRTOIHMJCULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-10-3-5-11(6-4-10)9-14-8-2-7-13-12(14)15/h3-6H,2,7-9H2,1H3,(H,13,15).
What are the key properties of 1-[(4-methylphenyl)methyl]-1,3-diazinan-2-one?
1-[(4-methylphenyl)methyl]-1,3-diazinan-2-one has a molecular weight of 204.27 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-1,3-diazinan-2-one is sourced from PubChem (CID 5076486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).