3-butan-2-yl-1-(5-methylhexyl)-1,4-diazepane-2,5-dione

C16H30N2O2 — CID 115327141

IUPAC3-butan-2-yl-1-(5-methylhexyl)-1,4-diazepane-2,5-dione
SMILESCCC(C)C1NC(=O)CCN(CCCCC(C)C)C1=O
InChIInChI=1S/C16H30N2O2/c1-5-13(4)15-16(20)18(11-9-14(19)17-15)10-7-6-8-12(2)3/h12-13,15H,5-11H2,1-4H3,(H,17,19)
InChIKeyKKSMUVSCBUVCET-UHFFFAOYSA-N
MW282.43 g/mol
LogP2.58
Rot. Bonds7

About 3-butan-2-yl-1-(5-methylhexyl)-1,4-diazepane-2,5-dione

3-butan-2-yl-1-(5-methylhexyl)-1,4-diazepane-2,5-dione (PubChem CID 115327141) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 3-butan-2-yl-1-(5-methylhexyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-butan-2-yl-1-(5-methylhexyl)-1,4-diazepane-2,5-dione
PubChem CID115327141
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Name3-butan-2-yl-1-(5-methylhexyl)-1,4-diazepane-2,5-dione
SMILESCCC(C)C1NC(=O)CCN(CCCCC(C)C)C1=O
InChIInChI=1S/C16H30N2O2/c1-5-13(4)15-16(20)18(11-9-14(19)17-15)10-7-6-8-12(2)3/h12-13,15H,5-11H2,1-4H3,(H,17,19)
InChIKeyKKSMUVSCBUVCET-UHFFFAOYSA-N
XLogP2.58
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-butan-2-yl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane-2,5-dione
CID 64882558
3-butan-2-yl-1-but-3-enyl-1,4-diazepane-2,5-dione
CID 113466179
3-butan-2-yl-1-(2-methylpentyl)-1,4-diazepane-2,5-dione
CID 64883530
3-butan-2-yl-1-pentylpiperazine-2,5-dione
CID 64881502
3-butan-2-yl-1-prop-2-enyl-1,4-diazepane-2,5-dione
CID 64884724
1-(7-methyloctyl)-1,3-diazinane-2,4-dione
CID 114004462
3-bromo-1-(5-methylhexyl)pyrrolidin-2-one
CID 115326986
3-butan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione
CID 64884117
3-butan-2-yl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepane-2,5-dione
CID 106422000
3-butan-2-yl-1-cycloheptyl-1,4-diazepane-2,5-dione
CID 64959828
1-(4-methylpentyl)-3-phenyl-1,4-diazepane-2,5-dione
CID 64970595
3-butan-2-yl-1-(1-methylpiperidin-4-yl)-1,4-diazepane-2,5-dione
CID 64960078

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-(5-methylhexyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-butan-2-yl-1-(5-methylhexyl)-1,4-diazepane-2,5-dione (CID 115327141) is 3-butan-2-yl-1-(5-methylhexyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-butan-2-yl-1-(5-methylhexyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-butan-2-yl-1-(5-methylhexyl)-1,4-diazepane-2,5-dione is CCC(C)C1NC(=O)CCN(CCCCC(C)C)C1=O.
What is the InChIKey of 3-butan-2-yl-1-(5-methylhexyl)-1,4-diazepane-2,5-dione?
The InChIKey is KKSMUVSCBUVCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-5-13(4)15-16(20)18(11-9-14(19)17-15)10-7-6-8-12(2)3/h12-13,15H,5-11H2,1-4H3,(H,17,19).
What are the key properties of 3-butan-2-yl-1-(5-methylhexyl)-1,4-diazepane-2,5-dione?
3-butan-2-yl-1-(5-methylhexyl)-1,4-diazepane-2,5-dione has a molecular weight of 282.43 g/mol, XLogP of 2.58, 7 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-(5-methylhexyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 115327141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).