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

C16H23N3O2 — CID 64962427

IUPAC3-butan-2-yl-1-(2-pyridin-2-ylethyl)-1,4-diazepane-2,5-dione
SMILESCCC(C)C1NC(=O)CCN(CCc2ccccn2)C1=O
InChIInChI=1S/C16H23N3O2/c1-3-12(2)15-16(21)19(11-8-14(20)18-15)10-7-13-6-4-5-9-17-13/h4-6,9,12,15H,3,7-8,10-11H2,1-2H3,(H,18,20)
InChIKeyBSZVGWRTGWEMBI-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.39
Rot. Bonds5

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

3-butan-2-yl-1-(2-pyridin-2-ylethyl)-1,4-diazepane-2,5-dione (PubChem CID 64962427) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-butan-2-yl-1-(2-pyridin-2-ylethyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-butan-2-yl-1-(2-pyridin-2-ylethyl)-1,4-diazepane-2,5-dione
PubChem CID64962427
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name3-butan-2-yl-1-(2-pyridin-2-ylethyl)-1,4-diazepane-2,5-dione
SMILESCCC(C)C1NC(=O)CCN(CCc2ccccn2)C1=O
InChIInChI=1S/C16H23N3O2/c1-3-12(2)15-16(21)19(11-8-14(20)18-15)10-7-13-6-4-5-9-17-13/h4-6,9,12,15H,3,7-8,10-11H2,1-2H3,(H,18,20)
InChIKeyBSZVGWRTGWEMBI-UHFFFAOYSA-N
XLogP1.39
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-butan-2-yl-1-(2-pyridin-2-ylethyl)-1,4-diazepane-2,5-dione with MolForge

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Related Compounds

3-cyclopropyl-3-methyl-1-(2-pyridin-2-ylethyl)-1,4-diazepane-2,5-dione
CID 64962404
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-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
3-butan-2-yl-1-prop-2-enyl-1,4-diazepane-2,5-dione
CID 64884724
3-butan-2-yl-1-[(4-chlorophenyl)methyl]-1,4-diazepane-2,5-dione
CID 64883147
3-butan-2-yl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane-2,5-dione
CID 64882558
3-butan-2-yl-1-[2-(1,3-thiazol-2-yl)ethyl]piperazine-2,5-dione
CID 64970385
3-butan-2-yl-1-pyridin-3-yl-1,4-diazepane-2,5-dione
CID 64956259
3-butan-2-yl-1-[(3-ethyl-2-pyridinyl)methyl]piperazine-2,5-dione
CID 82748760
3-butan-2-yl-1-(2-methylpentyl)-1,4-diazepane-2,5-dione
CID 64883530
3-butan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione
CID 64884117

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-(2-pyridin-2-ylethyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-butan-2-yl-1-(2-pyridin-2-ylethyl)-1,4-diazepane-2,5-dione (CID 64962427) is 3-butan-2-yl-1-(2-pyridin-2-ylethyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-butan-2-yl-1-(2-pyridin-2-ylethyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-butan-2-yl-1-(2-pyridin-2-ylethyl)-1,4-diazepane-2,5-dione is CCC(C)C1NC(=O)CCN(CCc2ccccn2)C1=O.
What is the InChIKey of 3-butan-2-yl-1-(2-pyridin-2-ylethyl)-1,4-diazepane-2,5-dione?
The InChIKey is BSZVGWRTGWEMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-3-12(2)15-16(21)19(11-8-14(20)18-15)10-7-13-6-4-5-9-17-13/h4-6,9,12,15H,3,7-8,10-11H2,1-2H3,(H,18,20).
What are the key properties of 3-butan-2-yl-1-(2-pyridin-2-ylethyl)-1,4-diazepane-2,5-dione?
3-butan-2-yl-1-(2-pyridin-2-ylethyl)-1,4-diazepane-2,5-dione has a molecular weight of 289.38 g/mol, XLogP of 1.39, 5 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-(2-pyridin-2-ylethyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64962427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).