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

C12H24N2O3 — CID 114218401

IUPAC2-amino-1-(2-ethyl-1,4-oxazepan-4-yl)-4-methoxybutan-1-one
SMILESCCC1CN(C(=O)C(N)CCOC)CCCO1
InChIInChI=1S/C12H24N2O3/c1-3-10-9-14(6-4-7-17-10)12(15)11(13)5-8-16-2/h10-11H,3-9,13H2,1-2H3
InChIKeyPQGXTVTXWKYQGZ-UHFFFAOYSA-N
MW244.33 g/mol
LogP0.38
Rot. Bonds5

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

2-amino-1-(2-ethyl-1,4-oxazepan-4-yl)-4-methoxybutan-1-one (PubChem CID 114218401) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-amino-1-(2-ethyl-1,4-oxazepan-4-yl)-4-methoxybutan-1-one.

Molecular Properties

Compound Name2-amino-1-(2-ethyl-1,4-oxazepan-4-yl)-4-methoxybutan-1-one
PubChem CID114218401
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name2-amino-1-(2-ethyl-1,4-oxazepan-4-yl)-4-methoxybutan-1-one
SMILESCCC1CN(C(=O)C(N)CCOC)CCCO1
InChIInChI=1S/C12H24N2O3/c1-3-10-9-14(6-4-7-17-10)12(15)11(13)5-8-16-2/h10-11H,3-9,13H2,1-2H3
InChIKeyPQGXTVTXWKYQGZ-UHFFFAOYSA-N
XLogP0.38
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(2-ethylmorpholin-4-yl)-3-methoxypropan-1-one;hydrochloride
CID 120984960
(2R)-2-amino-1-(2-ethyl-1,4-oxazepan-4-yl)propan-1-one
CID 130485488
(2S)-2-amino-1-(2-ethylmorpholin-4-yl)hexan-1-one
CID 103831207
1-(2-amino-4-methoxybutanoyl)piperidine-3-carboxylic acid
CID 62475203
2-amino-4-methoxy-1-(3-propoxypiperidin-1-yl)butan-1-one
CID 62473426
2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methoxybutan-1-one
CID 107217277
(2S)-2-amino-1-[(2S)-2-(methoxymethyl)morpholin-4-yl]-4-methylpentan-1-one
CID 124721809
2-amino-1-(3,4-dimethoxypyrrolidin-1-yl)-4-methoxybutan-1-one
CID 103533201
2-amino-4-methoxy-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butan-1-one
CID 66370036
2-amino-1-(2-ethylpyrrolidin-1-yl)-4-methoxybutan-1-one
CID 62472697
2-amino-4-methoxy-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one
CID 79170242
2-chloro-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone
CID 130485475

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2-ethyl-1,4-oxazepan-4-yl)-4-methoxybutan-1-one?
The IUPAC name of 2-amino-1-(2-ethyl-1,4-oxazepan-4-yl)-4-methoxybutan-1-one (CID 114218401) is 2-amino-1-(2-ethyl-1,4-oxazepan-4-yl)-4-methoxybutan-1-one.
What is the SMILES notation for 2-amino-1-(2-ethyl-1,4-oxazepan-4-yl)-4-methoxybutan-1-one?
The canonical SMILES for 2-amino-1-(2-ethyl-1,4-oxazepan-4-yl)-4-methoxybutan-1-one is CCC1CN(C(=O)C(N)CCOC)CCCO1.
What is the InChIKey of 2-amino-1-(2-ethyl-1,4-oxazepan-4-yl)-4-methoxybutan-1-one?
The InChIKey is PQGXTVTXWKYQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-3-10-9-14(6-4-7-17-10)12(15)11(13)5-8-16-2/h10-11H,3-9,13H2,1-2H3.
What are the key properties of 2-amino-1-(2-ethyl-1,4-oxazepan-4-yl)-4-methoxybutan-1-one?
2-amino-1-(2-ethyl-1,4-oxazepan-4-yl)-4-methoxybutan-1-one has a molecular weight of 244.33 g/mol, XLogP of 0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2-ethyl-1,4-oxazepan-4-yl)-4-methoxybutan-1-one is sourced from PubChem (CID 114218401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).