4-(2,5-dimethylphenyl)-2,2-dimethyl-1,4-diazepan-5-one

C15H22N2O — CID 117023671

IUPAC4-(2,5-dimethylphenyl)-2,2-dimethyl-1,4-diazepan-5-one
SMILESCc1ccc(C)c(N2CC(C)(C)NCCC2=O)c1
InChIInChI=1S/C15H22N2O/c1-11-5-6-12(2)13(9-11)17-10-15(3,4)16-8-7-14(17)18/h5-6,9,16H,7-8,10H2,1-4H3
InChIKeyVGAMKUULYYRFOV-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.41
Rot. Bonds1

About 4-(2,5-dimethylphenyl)-2,2-dimethyl-1,4-diazepan-5-one

4-(2,5-dimethylphenyl)-2,2-dimethyl-1,4-diazepan-5-one (PubChem CID 117023671) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)-2,2-dimethyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)-2,2-dimethyl-1,4-diazepan-5-one
PubChem CID117023671
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name4-(2,5-dimethylphenyl)-2,2-dimethyl-1,4-diazepan-5-one
SMILESCc1ccc(C)c(N2CC(C)(C)NCCC2=O)c1
InChIInChI=1S/C15H22N2O/c1-11-5-6-12(2)13(9-11)17-10-15(3,4)16-8-7-14(17)18/h5-6,9,16H,7-8,10H2,1-4H3
InChIKeyVGAMKUULYYRFOV-UHFFFAOYSA-N
XLogP2.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)-2,2-dimethyl-1,4-diazepan-5-one?
The IUPAC name of 4-(2,5-dimethylphenyl)-2,2-dimethyl-1,4-diazepan-5-one (CID 117023671) is 4-(2,5-dimethylphenyl)-2,2-dimethyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-(2,5-dimethylphenyl)-2,2-dimethyl-1,4-diazepan-5-one?
The canonical SMILES for 4-(2,5-dimethylphenyl)-2,2-dimethyl-1,4-diazepan-5-one is Cc1ccc(C)c(N2CC(C)(C)NCCC2=O)c1.
What is the InChIKey of 4-(2,5-dimethylphenyl)-2,2-dimethyl-1,4-diazepan-5-one?
The InChIKey is VGAMKUULYYRFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-11-5-6-12(2)13(9-11)17-10-15(3,4)16-8-7-14(17)18/h5-6,9,16H,7-8,10H2,1-4H3.
What are the key properties of 4-(2,5-dimethylphenyl)-2,2-dimethyl-1,4-diazepan-5-one?
4-(2,5-dimethylphenyl)-2,2-dimethyl-1,4-diazepan-5-one has a molecular weight of 246.35 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)-2,2-dimethyl-1,4-diazepan-5-one is sourced from PubChem (CID 117023671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).