1-(2-methyl-1,4-oxazepan-4-yl)-2-piperazin-1-ylethane-1,2-dione

C12H21N3O3 — CID 55141735

IUPAC1-(2-methyl-1,4-oxazepan-4-yl)-2-piperazin-1-ylethane-1,2-dione
SMILESCC1CN(C(=O)C(=O)N2CCNCC2)CCCO1
InChIInChI=1S/C12H21N3O3/c1-10-9-15(5-2-8-18-10)12(17)11(16)14-6-3-13-4-7-14/h10,13H,2-9H2,1H3
InChIKeyDENQLWPZYNPOIL-UHFFFAOYSA-N
MW255.32 g/mol
LogP-0.94
Rot. Bonds

About 1-(2-methyl-1,4-oxazepan-4-yl)-2-piperazin-1-ylethane-1,2-dione

1-(2-methyl-1,4-oxazepan-4-yl)-2-piperazin-1-ylethane-1,2-dione (PubChem CID 55141735) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 1-(2-methyl-1,4-oxazepan-4-yl)-2-piperazin-1-ylethane-1,2-dione.

Molecular Properties

Compound Name1-(2-methyl-1,4-oxazepan-4-yl)-2-piperazin-1-ylethane-1,2-dione
PubChem CID55141735
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name1-(2-methyl-1,4-oxazepan-4-yl)-2-piperazin-1-ylethane-1,2-dione
SMILESCC1CN(C(=O)C(=O)N2CCNCC2)CCCO1
InChIInChI=1S/C12H21N3O3/c1-10-9-15(5-2-8-18-10)12(17)11(16)14-6-3-13-4-7-14/h10,13H,2-9H2,1H3
InChIKeyDENQLWPZYNPOIL-UHFFFAOYSA-N
XLogP-0.94
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methyl-1,4-oxazepan-4-yl)-1-piperazin-1-ylpropan-1-one
CID 55153707
2-methyl-1,4-oxazepane-4-carboxamide
CID 62973061
1-(azetidin-1-yl)-2-piperazin-1-ylethane-1,2-dione
CID 130547937
(2-methyl-1,4-oxazepan-4-yl)-[(3S)-piperidin-3-yl]methanone
CID 81141316
2-(azetidin-3-yl)-1-(2-methyl-1,4-oxazepan-4-yl)ethanone
CID 64609795
2-methyl-1,4-oxazepane-4-carbohydrazide
CID 62968526
[(2R,3S)-2-methylmorpholin-3-yl]-(2-methyl-1,4-oxazepan-4-yl)methanone;hydrochloride
CID 120930831
1-(2-methyl-1,4-oxazepan-4-yl)-2-morpholin-2-ylethanone;hydrochloride
CID 119771962
3-(methylamino)-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one
CID 62973098
2-(2-methylmorpholin-4-yl)-1-piperazin-1-ylpropan-1-one
CID 24697719
5-chloro-1-(2-methyl-1,4-oxazepan-4-yl)pentan-1-one
CID 62986786
5-(2-methyl-1,4-oxazepane-4-carbonyl)oxolane-2-carboxylic acid
CID 102688484

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,4-oxazepan-4-yl)-2-piperazin-1-ylethane-1,2-dione?
The IUPAC name of 1-(2-methyl-1,4-oxazepan-4-yl)-2-piperazin-1-ylethane-1,2-dione (CID 55141735) is 1-(2-methyl-1,4-oxazepan-4-yl)-2-piperazin-1-ylethane-1,2-dione.
What is the SMILES notation for 1-(2-methyl-1,4-oxazepan-4-yl)-2-piperazin-1-ylethane-1,2-dione?
The canonical SMILES for 1-(2-methyl-1,4-oxazepan-4-yl)-2-piperazin-1-ylethane-1,2-dione is CC1CN(C(=O)C(=O)N2CCNCC2)CCCO1.
What is the InChIKey of 1-(2-methyl-1,4-oxazepan-4-yl)-2-piperazin-1-ylethane-1,2-dione?
The InChIKey is DENQLWPZYNPOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-10-9-15(5-2-8-18-10)12(17)11(16)14-6-3-13-4-7-14/h10,13H,2-9H2,1H3.
What are the key properties of 1-(2-methyl-1,4-oxazepan-4-yl)-2-piperazin-1-ylethane-1,2-dione?
1-(2-methyl-1,4-oxazepan-4-yl)-2-piperazin-1-ylethane-1,2-dione has a molecular weight of 255.32 g/mol, XLogP of -0.94, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,4-oxazepan-4-yl)-2-piperazin-1-ylethane-1,2-dione is sourced from PubChem (CID 55141735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).