3-amino-1-(1,4-oxazepan-4-yl)-2-phenylpropan-1-one

C14H20N2O2 — CID 55139401

IUPAC3-amino-1-(1,4-oxazepan-4-yl)-2-phenylpropan-1-one
SMILESNCC(C(=O)N1CCCOCC1)c1ccccc1
InChIInChI=1S/C14H20N2O2/c15-11-13(12-5-2-1-3-6-12)14(17)16-7-4-9-18-10-8-16/h1-3,5-6,13H,4,7-11,15H2
InChIKeyACLQEDOJBLIIRU-UHFFFAOYSA-N
MW248.33 g/mol
LogP0.98
Rot. Bonds3

About 3-amino-1-(1,4-oxazepan-4-yl)-2-phenylpropan-1-one

3-amino-1-(1,4-oxazepan-4-yl)-2-phenylpropan-1-one (PubChem CID 55139401) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-amino-1-(1,4-oxazepan-4-yl)-2-phenylpropan-1-one.

Molecular Properties

Compound Name3-amino-1-(1,4-oxazepan-4-yl)-2-phenylpropan-1-one
PubChem CID55139401
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name3-amino-1-(1,4-oxazepan-4-yl)-2-phenylpropan-1-one
SMILESNCC(C(=O)N1CCCOCC1)c1ccccc1
InChIInChI=1S/C14H20N2O2/c15-11-13(12-5-2-1-3-6-12)14(17)16-7-4-9-18-10-8-16/h1-3,5-6,13H,4,7-11,15H2
InChIKeyACLQEDOJBLIIRU-UHFFFAOYSA-N
XLogP0.98
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanethioamide
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3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanenitrile
CID 55154093
2-amino-1-morpholin-4-yl-2-phenylethanone
CID 24701957
2-amino-1-(1,4-oxazepan-4-yl)-3-phenylpropan-1-one;hydrochloride
CID 119295495
3-amino-1-(4-benzoylpiperazin-1-yl)-2-phenylpropan-1-one
CID 119683415
(2S)-3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropan-1-one
CID 94888789
3-amino-1-(2-methylmorpholin-4-yl)-2-phenylpropan-1-one
CID 62877976
3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropan-1-one;hydrochloride
CID 86777183
3-amino-1-(4,4-dimethylpiperidin-1-yl)-2-phenylpropan-1-one
CID 62937432
3-morpholin-4-yl-3-oxo-2-phenylpropanoic acid
CID 102537714

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(1,4-oxazepan-4-yl)-2-phenylpropan-1-one?
The IUPAC name of 3-amino-1-(1,4-oxazepan-4-yl)-2-phenylpropan-1-one (CID 55139401) is 3-amino-1-(1,4-oxazepan-4-yl)-2-phenylpropan-1-one.
What is the SMILES notation for 3-amino-1-(1,4-oxazepan-4-yl)-2-phenylpropan-1-one?
The canonical SMILES for 3-amino-1-(1,4-oxazepan-4-yl)-2-phenylpropan-1-one is NCC(C(=O)N1CCCOCC1)c1ccccc1.
What is the InChIKey of 3-amino-1-(1,4-oxazepan-4-yl)-2-phenylpropan-1-one?
The InChIKey is ACLQEDOJBLIIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c15-11-13(12-5-2-1-3-6-12)14(17)16-7-4-9-18-10-8-16/h1-3,5-6,13H,4,7-11,15H2.
What are the key properties of 3-amino-1-(1,4-oxazepan-4-yl)-2-phenylpropan-1-one?
3-amino-1-(1,4-oxazepan-4-yl)-2-phenylpropan-1-one has a molecular weight of 248.33 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(1,4-oxazepan-4-yl)-2-phenylpropan-1-one is sourced from PubChem (CID 55139401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).