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

C15H27N3O2 — CID 64960078

IUPAC3-butan-2-yl-1-(1-methylpiperidin-4-yl)-1,4-diazepane-2,5-dione
SMILESCCC(C)C1NC(=O)CCN(C2CCN(C)CC2)C1=O
InChIInChI=1S/C15H27N3O2/c1-4-11(2)14-15(20)18(10-7-13(19)16-14)12-5-8-17(3)9-6-12/h11-12,14H,4-10H2,1-3H3,(H,16,19)
InChIKeyUSORKISGODUTKB-UHFFFAOYSA-N
MW281.40 g/mol
LogP0.84
Rot. Bonds3

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

3-butan-2-yl-1-(1-methylpiperidin-4-yl)-1,4-diazepane-2,5-dione (PubChem CID 64960078) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 3-butan-2-yl-1-(1-methylpiperidin-4-yl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-butan-2-yl-1-(1-methylpiperidin-4-yl)-1,4-diazepane-2,5-dione
PubChem CID64960078
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Name3-butan-2-yl-1-(1-methylpiperidin-4-yl)-1,4-diazepane-2,5-dione
SMILESCCC(C)C1NC(=O)CCN(C2CCN(C)CC2)C1=O
InChIInChI=1S/C15H27N3O2/c1-4-11(2)14-15(20)18(10-7-13(19)16-14)12-5-8-17(3)9-6-12/h11-12,14H,4-10H2,1-3H3,(H,16,19)
InChIKeyUSORKISGODUTKB-UHFFFAOYSA-N
XLogP0.84
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-(1-methylpiperidin-4-yl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-butan-2-yl-1-(1-methylpiperidin-4-yl)-1,4-diazepane-2,5-dione (CID 64960078) is 3-butan-2-yl-1-(1-methylpiperidin-4-yl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-butan-2-yl-1-(1-methylpiperidin-4-yl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-butan-2-yl-1-(1-methylpiperidin-4-yl)-1,4-diazepane-2,5-dione is CCC(C)C1NC(=O)CCN(C2CCN(C)CC2)C1=O.
What is the InChIKey of 3-butan-2-yl-1-(1-methylpiperidin-4-yl)-1,4-diazepane-2,5-dione?
The InChIKey is USORKISGODUTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-4-11(2)14-15(20)18(10-7-13(19)16-14)12-5-8-17(3)9-6-12/h11-12,14H,4-10H2,1-3H3,(H,16,19).
What are the key properties of 3-butan-2-yl-1-(1-methylpiperidin-4-yl)-1,4-diazepane-2,5-dione?
3-butan-2-yl-1-(1-methylpiperidin-4-yl)-1,4-diazepane-2,5-dione has a molecular weight of 281.40 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-(1-methylpiperidin-4-yl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64960078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).