1-(1,4-diazepan-1-yl)-3-methylbut-2-en-1-one

C10H18N2O — CID 28881262

IUPAC1-(1,4-diazepan-1-yl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)N1CCCNCC1
InChIInChI=1S/C10H18N2O/c1-9(2)8-10(13)12-6-3-4-11-5-7-12/h8,11H,3-7H2,1-2H3
InChIKeyGDFFBXAOLPBNTK-UHFFFAOYSA-N
MW182.27 g/mol
LogP0.77
Rot. Bonds1

About 1-(1,4-diazepan-1-yl)-3-methylbut-2-en-1-one

1-(1,4-diazepan-1-yl)-3-methylbut-2-en-1-one (PubChem CID 28881262) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-3-methylbut-2-en-1-one
PubChem CID28881262
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name1-(1,4-diazepan-1-yl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)N1CCCNCC1
InChIInChI=1S/C10H18N2O/c1-9(2)8-10(13)12-6-3-4-11-5-7-12/h8,11H,3-7H2,1-2H3
InChIKeyGDFFBXAOLPBNTK-UHFFFAOYSA-N
XLogP0.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1,4-di(piperazin-1-yl)but-2-ene-1,4-dione
CID 141152573
(2E,6E,10E)-3,7,11,15-tetramethyl-1-piperazin-1-ylhexadeca-2,6,10,14-tetraen-1-one
CID 70430197
1-(1,4-diazepan-1-yl)butan-1-one
CID 10631004
1-(1,4-diazepan-1-yl)-2-[4-(dimethylamino)piperidin-1-yl]ethane-1,2-dione
CID 43586358
1-(azetidin-1-yl)-2-piperazin-1-ylethane-1,2-dione
CID 130547937
1,5-diazocane-1-carboxylic acid
CID 141313557
ethene;1-piperazin-1-ylethanone
CID 145071339
ethane;ethyl 1,4-diazepane-1-carboxylate
CID 143666787
cyclopropyl(1,4-diazepan-1-yl)methanone
CID 16775568
3-(2-fluorophenyl)-1-piperazin-1-ylbut-2-en-1-one
CID 126781789
3-methyl-N-(1-oxo-1-piperazin-1-ylpropan-2-yl)but-2-enamide
CID 82511161
3-methyl-1-[(2S)-2-methylpiperazin-1-yl]but-2-en-1-one
CID 82704652

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-3-methylbut-2-en-1-one?
The IUPAC name of 1-(1,4-diazepan-1-yl)-3-methylbut-2-en-1-one (CID 28881262) is 1-(1,4-diazepan-1-yl)-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-3-methylbut-2-en-1-one?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-3-methylbut-2-en-1-one is CC(C)=CC(=O)N1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-3-methylbut-2-en-1-one?
The InChIKey is GDFFBXAOLPBNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O/c1-9(2)8-10(13)12-6-3-4-11-5-7-12/h8,11H,3-7H2,1-2H3.
What are the key properties of 1-(1,4-diazepan-1-yl)-3-methylbut-2-en-1-one?
1-(1,4-diazepan-1-yl)-3-methylbut-2-en-1-one has a molecular weight of 182.27 g/mol, XLogP of 0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-3-methylbut-2-en-1-one is sourced from PubChem (CID 28881262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).