3-(2-methyl-1,4-oxazepan-4-yl)-1-piperazin-1-ylpropan-1-one

C13H25N3O2 — CID 55153707

IUPAC3-(2-methyl-1,4-oxazepan-4-yl)-1-piperazin-1-ylpropan-1-one
SMILESCC1CN(CCC(=O)N2CCNCC2)CCCO1
InChIInChI=1S/C13H25N3O2/c1-12-11-15(6-2-10-18-12)7-3-13(17)16-8-4-14-5-9-16/h12,14H,2-11H2,1H3
InChIKeyQXXQMKJLSYHDEI-UHFFFAOYSA-N
MW255.36 g/mol
LogP-0.08
Rot. Bonds3

About 3-(2-methyl-1,4-oxazepan-4-yl)-1-piperazin-1-ylpropan-1-one

3-(2-methyl-1,4-oxazepan-4-yl)-1-piperazin-1-ylpropan-1-one (PubChem CID 55153707) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 3-(2-methyl-1,4-oxazepan-4-yl)-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-(2-methyl-1,4-oxazepan-4-yl)-1-piperazin-1-ylpropan-1-one
PubChem CID55153707
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Name3-(2-methyl-1,4-oxazepan-4-yl)-1-piperazin-1-ylpropan-1-one
SMILESCC1CN(CCC(=O)N2CCNCC2)CCCO1
InChIInChI=1S/C13H25N3O2/c1-12-11-15(6-2-10-18-12)7-3-13(17)16-8-4-14-5-9-16/h12,14H,2-11H2,1H3
InChIKeyQXXQMKJLSYHDEI-UHFFFAOYSA-N
XLogP-0.08
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982532
1-(2-methyl-1,4-oxazepan-4-yl)-2-piperazin-1-ylethane-1,2-dione
CID 55141735
3-(3-methylpyrrolidin-1-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120981207
3-(3-aminopiperidin-1-yl)-1-piperazin-1-ylpropan-1-one
CID 82511431
3-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-1-piperazin-1-ylpropan-1-one
CID 120981963
3-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylphenyl)propan-1-one
CID 62972993
3-[3-(morpholin-4-ylmethyl)piperidin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982627
4-(2-methyl-1,4-oxazepan-4-yl)butanehydrazide
CID 63583172
3-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120981793
1-(4-bromophenyl)-3-(2-methyl-1,4-oxazepan-4-yl)propan-1-one
CID 55140173
3-[(3R)-3-methoxypyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120981790
N-[1-(3-oxo-3-piperazin-1-ylpropyl)piperidin-3-yl]propanamide
CID 120981335

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,4-oxazepan-4-yl)-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 3-(2-methyl-1,4-oxazepan-4-yl)-1-piperazin-1-ylpropan-1-one (CID 55153707) is 3-(2-methyl-1,4-oxazepan-4-yl)-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 3-(2-methyl-1,4-oxazepan-4-yl)-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 3-(2-methyl-1,4-oxazepan-4-yl)-1-piperazin-1-ylpropan-1-one is CC1CN(CCC(=O)N2CCNCC2)CCCO1.
What is the InChIKey of 3-(2-methyl-1,4-oxazepan-4-yl)-1-piperazin-1-ylpropan-1-one?
The InChIKey is QXXQMKJLSYHDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-12-11-15(6-2-10-18-12)7-3-13(17)16-8-4-14-5-9-16/h12,14H,2-11H2,1H3.
What are the key properties of 3-(2-methyl-1,4-oxazepan-4-yl)-1-piperazin-1-ylpropan-1-one?
3-(2-methyl-1,4-oxazepan-4-yl)-1-piperazin-1-ylpropan-1-one has a molecular weight of 255.36 g/mol, XLogP of -0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,4-oxazepan-4-yl)-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 55153707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).