1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepan-2-one

C15H22N2O — CID 65362281

IUPAC1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepan-2-one
SMILESCc1cc(C)c(CN2CCCNCC2=O)c(C)c1
InChIInChI=1S/C15H22N2O/c1-11-7-12(2)14(13(3)8-11)10-17-6-4-5-16-9-15(17)18/h7-8,16H,4-6,9-10H2,1-3H3
InChIKeyDYYXYZUCEQLYNN-UHFFFAOYSA-N
MW246.35 g/mol
LogP1.93
Rot. Bonds2

About 1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepan-2-one

1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepan-2-one (PubChem CID 65362281) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepan-2-one
PubChem CID65362281
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepan-2-one
SMILESCc1cc(C)c(CN2CCCNCC2=O)c(C)c1
InChIInChI=1S/C15H22N2O/c1-11-7-12(2)14(13(3)8-11)10-17-6-4-5-16-9-15(17)18/h7-8,16H,4-6,9-10H2,1-3H3
InChIKeyDYYXYZUCEQLYNN-UHFFFAOYSA-N
XLogP1.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepan-2-one?
The IUPAC name of 1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepan-2-one (CID 65362281) is 1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepan-2-one.
What is the SMILES notation for 1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepan-2-one?
The canonical SMILES for 1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepan-2-one is Cc1cc(C)c(CN2CCCNCC2=O)c(C)c1.
What is the InChIKey of 1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepan-2-one?
The InChIKey is DYYXYZUCEQLYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-11-7-12(2)14(13(3)8-11)10-17-6-4-5-16-9-15(17)18/h7-8,16H,4-6,9-10H2,1-3H3.
What are the key properties of 1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepan-2-one?
1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepan-2-one has a molecular weight of 246.35 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 65362281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).