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

C15H28N2O2 — CID 64883530

IUPAC3-butan-2-yl-1-(2-methylpentyl)-1,4-diazepane-2,5-dione
SMILESCCCC(C)CN1CCC(=O)NC(C(C)CC)C1=O
InChIInChI=1S/C15H28N2O2/c1-5-7-11(3)10-17-9-8-13(18)16-14(15(17)19)12(4)6-2/h11-12,14H,5-10H2,1-4H3,(H,16,18)
InChIKeyHVMNNBWXONUFHK-UHFFFAOYSA-N
MW268.40 g/mol
LogP2.19
Rot. Bonds6

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

3-butan-2-yl-1-(2-methylpentyl)-1,4-diazepane-2,5-dione (PubChem CID 64883530) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 3-butan-2-yl-1-(2-methylpentyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-butan-2-yl-1-(2-methylpentyl)-1,4-diazepane-2,5-dione
PubChem CID64883530
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Name3-butan-2-yl-1-(2-methylpentyl)-1,4-diazepane-2,5-dione
SMILESCCCC(C)CN1CCC(=O)NC(C(C)CC)C1=O
InChIInChI=1S/C15H28N2O2/c1-5-7-11(3)10-17-9-8-13(18)16-14(15(17)19)12(4)6-2/h11-12,14H,5-10H2,1-4H3,(H,16,18)
InChIKeyHVMNNBWXONUFHK-UHFFFAOYSA-N
XLogP2.19
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-butan-2-yl-1-(5-methylhexyl)-1,4-diazepane-2,5-dione
CID 115327141
3-butan-2-yl-1-prop-2-enyl-1,4-diazepane-2,5-dione
CID 64884724
3-butan-2-yl-1-cycloheptyl-1,4-diazepane-2,5-dione
CID 64959828
3-butan-2-yl-1-but-3-enyl-1,4-diazepane-2,5-dione
CID 113466179
3-butan-2-yl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane-2,5-dione
CID 64882558
3-butan-2-yl-6-methyl-1-(2-methylpentyl)piperazine-2,5-dione
CID 64901941
3-butan-2-yl-1-[(4-chlorophenyl)methyl]-1,4-diazepane-2,5-dione
CID 64883147
3-butan-2-yl-1-(1-methylpiperidin-4-yl)-1,4-diazepane-2,5-dione
CID 64960078
3,3-dimethyl-1-(2-methylpentyl)-1,4-diazepane-2,5-dione
CID 64882028
3-butan-2-yl-1-(3,3-dimethylbutan-2-yl)-1,4-diazepane-2,5-dione
CID 104830298
1-(2-methyl-3-methylsulfanylpropyl)-3-propyl-1,4-diazepane-2,5-dione
CID 64972018
1-(3-methoxy-2-methylpropyl)-3-propyl-1,4-diazepane-2,5-dione
CID 64968632

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-(2-methylpentyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-butan-2-yl-1-(2-methylpentyl)-1,4-diazepane-2,5-dione (CID 64883530) is 3-butan-2-yl-1-(2-methylpentyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-butan-2-yl-1-(2-methylpentyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-butan-2-yl-1-(2-methylpentyl)-1,4-diazepane-2,5-dione is CCCC(C)CN1CCC(=O)NC(C(C)CC)C1=O.
What is the InChIKey of 3-butan-2-yl-1-(2-methylpentyl)-1,4-diazepane-2,5-dione?
The InChIKey is HVMNNBWXONUFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-5-7-11(3)10-17-9-8-13(18)16-14(15(17)19)12(4)6-2/h11-12,14H,5-10H2,1-4H3,(H,16,18).
What are the key properties of 3-butan-2-yl-1-(2-methylpentyl)-1,4-diazepane-2,5-dione?
3-butan-2-yl-1-(2-methylpentyl)-1,4-diazepane-2,5-dione has a molecular weight of 268.40 g/mol, XLogP of 2.19, 6 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-(2-methylpentyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64883530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).