6-[1-(but-3-yn-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one

C14H16N2O2 — CID 114415203

IUPAC6-[1-(but-3-yn-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one
SMILESC#CC(C)NC(C)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H16N2O2/c1-4-9(2)15-10(3)11-5-6-13-12(7-11)16-14(17)8-18-13/h1,5-7,9-10,15H,8H2,2-3H3,(H,16,17)
InChIKeyNFPOYQRKBKYESU-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.69
Rot. Bonds3

About 6-[1-(but-3-yn-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one

6-[1-(but-3-yn-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 114415203) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 6-[1-(but-3-yn-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-(but-3-yn-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID114415203
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name6-[1-(but-3-yn-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one
SMILESC#CC(C)NC(C)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H16N2O2/c1-4-9(2)15-10(3)11-5-6-13-12(7-11)16-14(17)8-18-13/h1,5-7,9-10,15H,8H2,2-3H3,(H,16,17)
InChIKeyNFPOYQRKBKYESU-UHFFFAOYSA-N
XLogP1.69
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid
CID 61499457
6-[(1S)-1-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 34326521
6-[1-(4-methoxybutan-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 64600292
N-ethyl-2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanamide
CID 43574158
(2S)-N-tert-butyl-2-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propanamide
CID 34328305
6-[1-(cyclopentylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 43200721
N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]prop-2-enamide
CID 166407009
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile
CID 43207723
2-(4-methylphenyl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 43071969
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid
CID 43135032
6-[1-(oxan-4-ylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 43609607

Frequently Asked Questions

What is the IUPAC name of 6-[1-(but-3-yn-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-(but-3-yn-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one (CID 114415203) is 6-[1-(but-3-yn-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-(but-3-yn-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-(but-3-yn-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one is C#CC(C)NC(C)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[1-(but-3-yn-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is NFPOYQRKBKYESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-4-9(2)15-10(3)11-5-6-13-12(7-11)16-14(17)8-18-13/h1,5-7,9-10,15H,8H2,2-3H3,(H,16,17).
What are the key properties of 6-[1-(but-3-yn-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one?
6-[1-(but-3-yn-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 244.29 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(but-3-yn-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 114415203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).