3-butan-2-yl-1-cycloheptyl-1,4-diazepane-2,5-dione

C16H28N2O2 — CID 64959828

IUPAC3-butan-2-yl-1-cycloheptyl-1,4-diazepane-2,5-dione
SMILESCCC(C)C1NC(=O)CCN(C2CCCCCC2)C1=O
InChIInChI=1S/C16H28N2O2/c1-3-12(2)15-16(20)18(11-10-14(19)17-15)13-8-6-4-5-7-9-13/h12-13,15H,3-11H2,1-2H3,(H,17,19)
InChIKeyYEHDMOFWGUSIRS-UHFFFAOYSA-N
MW280.41 g/mol
LogP2.47
Rot. Bonds3

About 3-butan-2-yl-1-cycloheptyl-1,4-diazepane-2,5-dione

3-butan-2-yl-1-cycloheptyl-1,4-diazepane-2,5-dione (PubChem CID 64959828) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 3-butan-2-yl-1-cycloheptyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-butan-2-yl-1-cycloheptyl-1,4-diazepane-2,5-dione
PubChem CID64959828
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name3-butan-2-yl-1-cycloheptyl-1,4-diazepane-2,5-dione
SMILESCCC(C)C1NC(=O)CCN(C2CCCCCC2)C1=O
InChIInChI=1S/C16H28N2O2/c1-3-12(2)15-16(20)18(11-10-14(19)17-15)13-8-6-4-5-7-9-13/h12-13,15H,3-11H2,1-2H3,(H,17,19)
InChIKeyYEHDMOFWGUSIRS-UHFFFAOYSA-N
XLogP2.47
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-butan-2-yl-1-(1-methylpiperidin-4-yl)-1,4-diazepane-2,5-dione
CID 64960078
1-cyclohexyl-3-ethyl-1,4-diazepane-2,5-dione
CID 64958811
3-butan-2-yl-1-(3,3-dimethylcyclopentyl)-1,4-diazepane-2,5-dione
CID 114551444
1-cyclopropyl-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 64958484
1-cyclohexyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 64958879
(5R)-5-[(2R)-butan-2-yl]-3-cyclohexylimidazolidine-2,4-dione
CID 71829300
3-butan-2-yl-1-(2,2-dimethyloxan-4-yl)-1,4-diazepane-2,5-dione
CID 83036095
3-butan-2-yl-1-prop-2-enyl-1,4-diazepane-2,5-dione
CID 64884724
3-butan-2-yl-1-(2-methylpentyl)-1,4-diazepane-2,5-dione
CID 64883530
(5S)-5-[(2R)-butan-2-yl]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 801254
3-butan-2-yl-1-but-3-enyl-1,4-diazepane-2,5-dione
CID 113466179
3-butan-2-yl-1-(5-methylhexyl)-1,4-diazepane-2,5-dione
CID 115327141

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-cycloheptyl-1,4-diazepane-2,5-dione?
The IUPAC name of 3-butan-2-yl-1-cycloheptyl-1,4-diazepane-2,5-dione (CID 64959828) is 3-butan-2-yl-1-cycloheptyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-butan-2-yl-1-cycloheptyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-butan-2-yl-1-cycloheptyl-1,4-diazepane-2,5-dione is CCC(C)C1NC(=O)CCN(C2CCCCCC2)C1=O.
What is the InChIKey of 3-butan-2-yl-1-cycloheptyl-1,4-diazepane-2,5-dione?
The InChIKey is YEHDMOFWGUSIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-3-12(2)15-16(20)18(11-10-14(19)17-15)13-8-6-4-5-7-9-13/h12-13,15H,3-11H2,1-2H3,(H,17,19).
What are the key properties of 3-butan-2-yl-1-cycloheptyl-1,4-diazepane-2,5-dione?
3-butan-2-yl-1-cycloheptyl-1,4-diazepane-2,5-dione has a molecular weight of 280.41 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-cycloheptyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64959828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).