1-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-2-one

C14H20N2O — CID 65362060

IUPAC1-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-2-one
SMILESCc1cc(C)cc(CN2CCCNCC2=O)c1
InChIInChI=1S/C14H20N2O/c1-11-6-12(2)8-13(7-11)10-16-5-3-4-15-9-14(16)17/h6-8,15H,3-5,9-10H2,1-2H3
InChIKeyDFVHFFOPYLZARW-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.63
Rot. Bonds2

About 1-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-2-one

1-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-2-one (PubChem CID 65362060) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 1-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-2-one
PubChem CID65362060
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name1-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-2-one
SMILESCc1cc(C)cc(CN2CCCNCC2=O)c1
InChIInChI=1S/C14H20N2O/c1-11-6-12(2)8-13(7-11)10-16-5-3-4-15-9-14(16)17/h6-8,15H,3-5,9-10H2,1-2H3
InChIKeyDFVHFFOPYLZARW-UHFFFAOYSA-N
XLogP1.63
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-2-one?
The IUPAC name of 1-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-2-one (CID 65362060) is 1-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-2-one.
What is the SMILES notation for 1-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-2-one?
The canonical SMILES for 1-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-2-one is Cc1cc(C)cc(CN2CCCNCC2=O)c1.
What is the InChIKey of 1-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-2-one?
The InChIKey is DFVHFFOPYLZARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-11-6-12(2)8-13(7-11)10-16-5-3-4-15-9-14(16)17/h6-8,15H,3-5,9-10H2,1-2H3.
What are the key properties of 1-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-2-one?
1-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-2-one has a molecular weight of 232.33 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 65362060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).