1-[2-hydroxy-2-[1-hydroxy-2-(2-oxoazepan-1-yl)ethoxy]ethyl]azepan-2-one

C16H28N2O5 — CID 165374398

IUPAC1-[2-hydroxy-2-[1-hydroxy-2-(2-oxoazepan-1-yl)ethoxy]ethyl]azepan-2-one
SMILESO=C1CCCCCN1CC(O)OC(O)CN1CCCCCC1=O
InChIInChI=1S/C16H28N2O5/c19-13-7-3-1-5-9-17(13)11-15(21)23-16(22)12-18-10-6-2-4-8-14(18)20/h15-16,21-22H,1-12H2
InChIKeyMBUPMGBKBUISCZ-UHFFFAOYSA-N
MW328.41 g/mol
LogP0.44
Rot. Bonds6

About 1-[2-hydroxy-2-[1-hydroxy-2-(2-oxoazepan-1-yl)ethoxy]ethyl]azepan-2-one

1-[2-hydroxy-2-[1-hydroxy-2-(2-oxoazepan-1-yl)ethoxy]ethyl]azepan-2-one (PubChem CID 165374398) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is 1-[2-hydroxy-2-[1-hydroxy-2-(2-oxoazepan-1-yl)ethoxy]ethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-hydroxy-2-[1-hydroxy-2-(2-oxoazepan-1-yl)ethoxy]ethyl]azepan-2-one
PubChem CID165374398
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Name1-[2-hydroxy-2-[1-hydroxy-2-(2-oxoazepan-1-yl)ethoxy]ethyl]azepan-2-one
SMILESO=C1CCCCCN1CC(O)OC(O)CN1CCCCCC1=O
InChIInChI=1S/C16H28N2O5/c19-13-7-3-1-5-9-17(13)11-15(21)23-16(22)12-18-10-6-2-4-8-14(18)20/h15-16,21-22H,1-12H2
InChIKeyMBUPMGBKBUISCZ-UHFFFAOYSA-N
XLogP0.44
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-2-hydroxypropyl]azocan-2-one
CID 103935311
1-(2-cyclopentyl-2-hydroxyethyl)azepan-2-one
CID 104753129
1-(3-chloro-2-hydroxypropyl)piperidin-2-one
CID 112560133
1-[2-hydroxy-3-(methylamino)propyl]azocan-2-one
CID 43187981
1-(3-hydroxy-3-methoxypropyl)azepan-2-one
CID 146591726
2-hydroxy-3-(2-oxopyrrolidin-1-yl)propanoic acid
CID 66167247
1-(3-ethyl-2-hydroxypentyl)piperidin-2-one
CID 106288701
1-[(2-oxoazepan-1-yl)methyl]azepan-2-one
CID 11746692
1-[3-(tert-butylamino)-2-hydroxypropyl]azepan-2-one
CID 115475535
2-methyl-3-(2-oxoazocan-1-yl)propanethioamide
CID 43175041
1-(chloromethyl)azonan-2-one
CID 23348579
2-acetamido-3-(2-oxoazocan-1-yl)propanoic acid
CID 64581697

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-2-[1-hydroxy-2-(2-oxoazepan-1-yl)ethoxy]ethyl]azepan-2-one?
The IUPAC name of 1-[2-hydroxy-2-[1-hydroxy-2-(2-oxoazepan-1-yl)ethoxy]ethyl]azepan-2-one (CID 165374398) is 1-[2-hydroxy-2-[1-hydroxy-2-(2-oxoazepan-1-yl)ethoxy]ethyl]azepan-2-one.
What is the SMILES notation for 1-[2-hydroxy-2-[1-hydroxy-2-(2-oxoazepan-1-yl)ethoxy]ethyl]azepan-2-one?
The canonical SMILES for 1-[2-hydroxy-2-[1-hydroxy-2-(2-oxoazepan-1-yl)ethoxy]ethyl]azepan-2-one is O=C1CCCCCN1CC(O)OC(O)CN1CCCCCC1=O.
What is the InChIKey of 1-[2-hydroxy-2-[1-hydroxy-2-(2-oxoazepan-1-yl)ethoxy]ethyl]azepan-2-one?
The InChIKey is MBUPMGBKBUISCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O5/c19-13-7-3-1-5-9-17(13)11-15(21)23-16(22)12-18-10-6-2-4-8-14(18)20/h15-16,21-22H,1-12H2.
What are the key properties of 1-[2-hydroxy-2-[1-hydroxy-2-(2-oxoazepan-1-yl)ethoxy]ethyl]azepan-2-one?
1-[2-hydroxy-2-[1-hydroxy-2-(2-oxoazepan-1-yl)ethoxy]ethyl]azepan-2-one has a molecular weight of 328.41 g/mol, XLogP of 0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-2-[1-hydroxy-2-(2-oxoazepan-1-yl)ethoxy]ethyl]azepan-2-one is sourced from PubChem (CID 165374398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).