1-(1,4-diazepan-1-yl)butan-1-one

C9H18N2O — CID 10631004

IUPAC1-(1,4-diazepan-1-yl)butan-1-one
SMILESCCCC(=O)N1CCCNCC1
InChIInChI=1S/C9H18N2O/c1-2-4-9(12)11-7-3-5-10-6-8-11/h10H,2-8H2,1H3
InChIKeyJULGOYFOLAVLAJ-UHFFFAOYSA-N
MW170.26 g/mol
LogP0.61
Rot. Bonds2

About 1-(1,4-diazepan-1-yl)butan-1-one

1-(1,4-diazepan-1-yl)butan-1-one (PubChem CID 10631004) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)butan-1-one
PubChem CID10631004
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name1-(1,4-diazepan-1-yl)butan-1-one
SMILESCCCC(=O)N1CCCNCC1
InChIInChI=1S/C9H18N2O/c1-2-4-9(12)11-7-3-5-10-6-8-11/h10H,2-8H2,1H3
InChIKeyJULGOYFOLAVLAJ-UHFFFAOYSA-N
XLogP0.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-piperazin-1-ylbutan-1-one;hydrochloride
CID 67460380
ethane;1-pyrrolidin-1-ylbutan-1-one
CID 142223486
1-(1,4-diazepan-1-yl)-5,5-dimethylhexan-1-one
CID 119418751
1-(1,4-diazepan-1-yl)-2-propoxyethanone;hydrochloride
CID 119415667
6-(1,4-diazepan-1-yl)-6-oxohexanoic acid
CID 61405469
1-(1,4-diazepan-1-yl)-5-hydroxypentan-1-one
CID 79199915
1-(1,4-diazepan-1-yl)-4-(methylamino)butan-1-one
CID 60842229
1-piperazin-1-ylpentadecan-1-one
CID 126705881
[2-(1,4-diazepan-1-yl)-2-oxoethyl]-ethylcarbamic acid
CID 155126001
5-amino-1-(1,4-diazepan-1-yl)hexan-1-one
CID 82848388
3-(dipropylamino)-1-piperazin-1-ylpropan-1-one
CID 39255849
ethane;ethyl 1,4-diazepane-1-carboxylate
CID 143666787

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)butan-1-one?
The IUPAC name of 1-(1,4-diazepan-1-yl)butan-1-one (CID 10631004) is 1-(1,4-diazepan-1-yl)butan-1-one.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)butan-1-one?
The canonical SMILES for 1-(1,4-diazepan-1-yl)butan-1-one is CCCC(=O)N1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)butan-1-one?
The InChIKey is JULGOYFOLAVLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O/c1-2-4-9(12)11-7-3-5-10-6-8-11/h10H,2-8H2,1H3.
What are the key properties of 1-(1,4-diazepan-1-yl)butan-1-one?
1-(1,4-diazepan-1-yl)butan-1-one has a molecular weight of 170.26 g/mol, XLogP of 0.61, 2 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)butan-1-one is sourced from PubChem (CID 10631004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).