6-[1-(3-ethenoxypropylamino)ethyl]-4H-1,4-benzoxazin-3-one

C15H20N2O3 — CID 43207367

IUPAC6-[1-(3-ethenoxypropylamino)ethyl]-4H-1,4-benzoxazin-3-one
SMILESC=COCCCNC(C)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C15H20N2O3/c1-3-19-8-4-7-16-11(2)12-5-6-14-13(9-12)17-15(18)10-20-14/h3,5-6,9,11,16H,1,4,7-8,10H2,2H3,(H,17,18)
InChIKeyHMDNBNMSXNCHLG-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.22
Rot. Bonds7

About 6-[1-(3-ethenoxypropylamino)ethyl]-4H-1,4-benzoxazin-3-one

6-[1-(3-ethenoxypropylamino)ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 43207367) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 6-[1-(3-ethenoxypropylamino)ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-(3-ethenoxypropylamino)ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID43207367
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name6-[1-(3-ethenoxypropylamino)ethyl]-4H-1,4-benzoxazin-3-one
SMILESC=COCCCNC(C)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C15H20N2O3/c1-3-19-8-4-7-16-11(2)12-5-6-14-13(9-12)17-15(18)10-20-14/h3,5-6,9,11,16H,1,4,7-8,10H2,2H3,(H,17,18)
InChIKeyHMDNBNMSXNCHLG-UHFFFAOYSA-N
XLogP2.22
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pentanamide
CID 103529812
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-ethenoxypropan-1-amine
CID 43207293
methyl 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoate
CID 43322249
3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile
CID 43207723
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]ethylurea
CID 83110297
6-[1-(2-pyrrolidin-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 43203429
6-[1-(2-thiophen-3-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 61475042
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid
CID 43135032
6-[1-(4-methoxybutan-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 64600292
6-[1-[(2-methoxy-2-methylpropyl)amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 104759503
6-[1-[2-(1,2,4-oxadiazol-3-yl)ethylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 106396189
N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]prop-2-enamide
CID 166407009

Frequently Asked Questions

What is the IUPAC name of 6-[1-(3-ethenoxypropylamino)ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-(3-ethenoxypropylamino)ethyl]-4H-1,4-benzoxazin-3-one (CID 43207367) is 6-[1-(3-ethenoxypropylamino)ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-(3-ethenoxypropylamino)ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-(3-ethenoxypropylamino)ethyl]-4H-1,4-benzoxazin-3-one is C=COCCCNC(C)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[1-(3-ethenoxypropylamino)ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is HMDNBNMSXNCHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-3-19-8-4-7-16-11(2)12-5-6-14-13(9-12)17-15(18)10-20-14/h3,5-6,9,11,16H,1,4,7-8,10H2,2H3,(H,17,18).
What are the key properties of 6-[1-(3-ethenoxypropylamino)ethyl]-4H-1,4-benzoxazin-3-one?
6-[1-(3-ethenoxypropylamino)ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 276.34 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(3-ethenoxypropylamino)ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43207367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).