3,3-dimethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione

C16H22N2O2 — CID 64959882

IUPAC3,3-dimethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione
SMILESCC(C)c1cccc(N2CCC(=O)NC(C)(C)C2=O)c1
InChIInChI=1S/C16H22N2O2/c1-11(2)12-6-5-7-13(10-12)18-9-8-14(19)17-16(3,4)15(18)20/h5-7,10-11H,8-9H2,1-4H3,(H,17,19)
InChIKeyLOXAOPISONMGEB-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.44
Rot. Bonds2

About 3,3-dimethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione

3,3-dimethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione (PubChem CID 64959882) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3,3-dimethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3,3-dimethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione
PubChem CID64959882
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3,3-dimethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione
SMILESCC(C)c1cccc(N2CCC(=O)NC(C)(C)C2=O)c1
InChIInChI=1S/C16H22N2O2/c1-11(2)12-6-5-7-13(10-12)18-9-8-14(19)17-16(3,4)15(18)20/h5-7,10-11H,8-9H2,1-4H3,(H,17,19)
InChIKeyLOXAOPISONMGEB-UHFFFAOYSA-N
XLogP2.44
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3,3-dimethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione (CID 64959882) is 3,3-dimethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3,3-dimethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3,3-dimethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione is CC(C)c1cccc(N2CCC(=O)NC(C)(C)C2=O)c1.
What is the InChIKey of 3,3-dimethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione?
The InChIKey is LOXAOPISONMGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-11(2)12-6-5-7-13(10-12)18-9-8-14(19)17-16(3,4)15(18)20/h5-7,10-11H,8-9H2,1-4H3,(H,17,19).
What are the key properties of 3,3-dimethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione?
3,3-dimethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione has a molecular weight of 274.36 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64959882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).