1-(4-hydroxy-4-methylazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione

C13H23N3O3 — CID 107405797

IUPAC1-(4-hydroxy-4-methylazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione
SMILESCC1(O)CCCN(C(=O)C(=O)N2CCNCC2)CC1
InChIInChI=1S/C13H23N3O3/c1-13(19)3-2-7-15(8-4-13)11(17)12(18)16-9-5-14-6-10-16/h14,19H,2-10H2,1H3
InChIKeyOALFDKKFJMNPMV-UHFFFAOYSA-N
MW269.34 g/mol
LogP-0.82
Rot. Bonds

About 1-(4-hydroxy-4-methylazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione

1-(4-hydroxy-4-methylazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione (PubChem CID 107405797) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-(4-hydroxy-4-methylazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione.

Molecular Properties

Compound Name1-(4-hydroxy-4-methylazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione
PubChem CID107405797
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name1-(4-hydroxy-4-methylazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione
SMILESCC1(O)CCCN(C(=O)C(=O)N2CCNCC2)CC1
InChIInChI=1S/C13H23N3O3/c1-13(19)3-2-7-15(8-4-13)11(17)12(18)16-9-5-14-6-10-16/h14,19H,2-10H2,1H3
InChIKeyOALFDKKFJMNPMV-UHFFFAOYSA-N
XLogP-0.82
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-hydroxy-4-methylazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione with MolForge

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Related Compounds

1-(4-Hydroxy-4-methylazepan-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone
CID 107404269
(4-Hydroxy-4-methylazepan-1-yl)-[5-(trifluoromethyl)piperidin-2-yl]methanone
CID 107404726
2-(4-hydroxy-4-methylazepan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 107408179
N-hexyl-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]acetamide
CID 109885106
2-Amino-1-[4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]ethanone
CID 110109074
2-amino-1-[(4R)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]ethanone
CID 124944845
2-amino-1-[(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]ethanone
CID 124944846
4-[2-[4-Hydroxy-4-(trifluoromethyl)azepan-1-yl]-2-oxoethyl]-1-methylpiperazin-2-one
CID 128381394
N-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethyl]acetamide
CID 58837148
1-(4-Hydroxy-4-methylpiperidin-1-yl)-2-(methylamino)ethanone
CID 81103429
2-amino-N-[(4-hydroxy-1-methylazepan-4-yl)methyl]acetamide
CID 143049101
2-acetamido-N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]acetamide
CID 143049112

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-4-methylazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione?
The IUPAC name of 1-(4-hydroxy-4-methylazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione (CID 107405797) is 1-(4-hydroxy-4-methylazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione.
What is the SMILES notation for 1-(4-hydroxy-4-methylazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione?
The canonical SMILES for 1-(4-hydroxy-4-methylazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione is CC1(O)CCCN(C(=O)C(=O)N2CCNCC2)CC1.
What is the InChIKey of 1-(4-hydroxy-4-methylazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione?
The InChIKey is OALFDKKFJMNPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-13(19)3-2-7-15(8-4-13)11(17)12(18)16-9-5-14-6-10-16/h14,19H,2-10H2,1H3.
What are the key properties of 1-(4-hydroxy-4-methylazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione?
1-(4-hydroxy-4-methylazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione has a molecular weight of 269.34 g/mol, XLogP of -0.82, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-4-methylazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione is sourced from PubChem (CID 107405797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).