6-amino-1-(2-ethyl-1,4-oxazepan-4-yl)hexan-1-one

C13H26N2O2 — CID 114218375

IUPAC6-amino-1-(2-ethyl-1,4-oxazepan-4-yl)hexan-1-one
SMILESCCC1CN(C(=O)CCCCCN)CCCO1
InChIInChI=1S/C13H26N2O2/c1-2-12-11-15(9-6-10-17-12)13(16)7-4-3-5-8-14/h12H,2-11,14H2,1H3
InChIKeyWBTJKPIILAYOAI-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.53
Rot. Bonds6

About 6-amino-1-(2-ethyl-1,4-oxazepan-4-yl)hexan-1-one

6-amino-1-(2-ethyl-1,4-oxazepan-4-yl)hexan-1-one (PubChem CID 114218375) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 6-amino-1-(2-ethyl-1,4-oxazepan-4-yl)hexan-1-one.

Molecular Properties

Compound Name6-amino-1-(2-ethyl-1,4-oxazepan-4-yl)hexan-1-one
PubChem CID114218375
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name6-amino-1-(2-ethyl-1,4-oxazepan-4-yl)hexan-1-one
SMILESCCC1CN(C(=O)CCCCCN)CCCO1
InChIInChI=1S/C13H26N2O2/c1-2-12-11-15(9-6-10-17-12)13(16)7-4-3-5-8-14/h12H,2-11,14H2,1H3
InChIKeyWBTJKPIILAYOAI-UHFFFAOYSA-N
XLogP1.53
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-amino-1-[2-(hydroxymethyl)morpholin-4-yl]heptan-1-one
CID 81203461
6-amino-1-[2-(hydroxymethyl)morpholin-4-yl]hexan-1-one
CID 81204003
5-amino-1-[2-(hydroxymethyl)morpholin-4-yl]pentan-1-one
CID 81202936
2-chloro-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone
CID 130485475
1-(2-ethyl-1,4-oxazepan-4-yl)-3-(propan-2-ylamino)propan-1-one
CID 114218404
7-amino-1-(1,4-oxazepan-4-yl)heptan-1-one
CID 62973457
7-amino-1-pyrrolidin-1-ylheptan-1-one
CID 24707646
7-amino-1-(3-ethoxypiperidin-1-yl)heptan-1-one
CID 54990000
(2R)-2-amino-1-(2-ethyl-1,4-oxazepan-4-yl)propan-1-one
CID 130485488
7-amino-1-(4-ethylazepan-1-yl)heptan-1-one;hydrochloride
CID 119794873
5-amino-1-[(3S)-3-hydroxypiperidin-1-yl]pentan-1-one
CID 107222956
6-amino-1-[3-(hydroxymethyl)piperidin-1-yl]hexan-1-one
CID 43590415

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(2-ethyl-1,4-oxazepan-4-yl)hexan-1-one?
The IUPAC name of 6-amino-1-(2-ethyl-1,4-oxazepan-4-yl)hexan-1-one (CID 114218375) is 6-amino-1-(2-ethyl-1,4-oxazepan-4-yl)hexan-1-one.
What is the SMILES notation for 6-amino-1-(2-ethyl-1,4-oxazepan-4-yl)hexan-1-one?
The canonical SMILES for 6-amino-1-(2-ethyl-1,4-oxazepan-4-yl)hexan-1-one is CCC1CN(C(=O)CCCCCN)CCCO1.
What is the InChIKey of 6-amino-1-(2-ethyl-1,4-oxazepan-4-yl)hexan-1-one?
The InChIKey is WBTJKPIILAYOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-2-12-11-15(9-6-10-17-12)13(16)7-4-3-5-8-14/h12H,2-11,14H2,1H3.
What are the key properties of 6-amino-1-(2-ethyl-1,4-oxazepan-4-yl)hexan-1-one?
6-amino-1-(2-ethyl-1,4-oxazepan-4-yl)hexan-1-one has a molecular weight of 242.36 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(2-ethyl-1,4-oxazepan-4-yl)hexan-1-one is sourced from PubChem (CID 114218375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).