1-[(2,5-dimethylphenyl)methyl]-1,3-diazinan-2-one

C13H18N2O — CID 3239361

IUPAC1-[(2,5-dimethylphenyl)methyl]-1,3-diazinan-2-one
SMILESCc1ccc(C)c(CN2CCCNC2=O)c1
InChIInChI=1S/C13H18N2O/c1-10-4-5-11(2)12(8-10)9-15-7-3-6-14-13(15)16/h4-5,8H,3,6-7,9H2,1-2H3,(H,14,16)
InChIKeyREFDXDITLMZMHO-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.22
Rot. Bonds2

About 1-[(2,5-dimethylphenyl)methyl]-1,3-diazinan-2-one

1-[(2,5-dimethylphenyl)methyl]-1,3-diazinan-2-one (PubChem CID 3239361) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)methyl]-1,3-diazinan-2-one
PubChem CID3239361
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name1-[(2,5-dimethylphenyl)methyl]-1,3-diazinan-2-one
SMILESCc1ccc(C)c(CN2CCCNC2=O)c1
InChIInChI=1S/C13H18N2O/c1-10-4-5-11(2)12(8-10)9-15-7-3-6-14-13(15)16/h4-5,8H,3,6-7,9H2,1-2H3,(H,14,16)
InChIKeyREFDXDITLMZMHO-UHFFFAOYSA-N
XLogP2.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-1,3-diazinan-2-one?
The IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-1,3-diazinan-2-one (CID 3239361) is 1-[(2,5-dimethylphenyl)methyl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)methyl]-1,3-diazinan-2-one?
The canonical SMILES for 1-[(2,5-dimethylphenyl)methyl]-1,3-diazinan-2-one is Cc1ccc(C)c(CN2CCCNC2=O)c1.
What is the InChIKey of 1-[(2,5-dimethylphenyl)methyl]-1,3-diazinan-2-one?
The InChIKey is REFDXDITLMZMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-10-4-5-11(2)12(8-10)9-15-7-3-6-14-13(15)16/h4-5,8H,3,6-7,9H2,1-2H3,(H,14,16).
What are the key properties of 1-[(2,5-dimethylphenyl)methyl]-1,3-diazinan-2-one?
1-[(2,5-dimethylphenyl)methyl]-1,3-diazinan-2-one has a molecular weight of 218.30 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylphenyl)methyl]-1,3-diazinan-2-one is sourced from PubChem (CID 3239361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).