4-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,4-benzoxazin-3-one

C16H22N2O2 — CID 103071655

IUPAC4-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,4-benzoxazin-3-one
SMILESC=C(CNC(C)(C)C)CN1C(=O)COc2ccccc21
InChIInChI=1S/C16H22N2O2/c1-12(9-17-16(2,3)4)10-18-13-7-5-6-8-14(13)20-11-15(18)19/h5-8,17H,1,9-11H2,2-4H3
InChIKeyBVOJMDXJGYPVHS-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.36
Rot. Bonds4

About 4-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,4-benzoxazin-3-one

4-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,4-benzoxazin-3-one (PubChem CID 103071655) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 4-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,4-benzoxazin-3-one
PubChem CID103071655
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name4-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,4-benzoxazin-3-one
SMILESC=C(CNC(C)(C)C)CN1C(=O)COc2ccccc21
InChIInChI=1S/C16H22N2O2/c1-12(9-17-16(2,3)4)10-18-13-7-5-6-8-14(13)20-11-15(18)19/h5-8,17H,1,9-11H2,2-4H3
InChIKeyBVOJMDXJGYPVHS-UHFFFAOYSA-N
XLogP2.36
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(propan-2-ylamino)methyl]prop-2-enyl]-1,4-benzoxazin-3-one
CID 103071657
N-(4-tert-butylphenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 8779827
1-[2-[(tert-butylamino)methyl]prop-2-enyl]-3,3-dimethylindol-2-one
CID 103072771
4-methyl-4-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]pentanoic acid
CID 119203630
2-(3-oxo-1,4-benzoxazin-4-yl)-N-(1-phenylethyl)acetamide
CID 3239944
methanol;4-propyl-1,4-benzoxazin-3-one
CID 91005222
4-[2-(2-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 62024634
2-[methyl-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid
CID 119137153
2-(3-oxo-1,4-benzoxazin-4-yl)-N-phenylmethoxyacetamide
CID 51072486
2-(3-oxo-1,4-benzoxazin-4-yl)-N-[1-(4-phenylphenyl)ethyl]acetamide
CID 42906379
3-methyl-2-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid
CID 119136995
4-[2-(ethylaminomethyl)prop-2-enyl]-6-nitro-1,4-benzoxazin-3-one
CID 103071991

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,4-benzoxazin-3-one (CID 103071655) is 4-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,4-benzoxazin-3-one is C=C(CNC(C)(C)C)CN1C(=O)COc2ccccc21.
What is the InChIKey of 4-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,4-benzoxazin-3-one?
The InChIKey is BVOJMDXJGYPVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-12(9-17-16(2,3)4)10-18-13-7-5-6-8-14(13)20-11-15(18)19/h5-8,17H,1,9-11H2,2-4H3.
What are the key properties of 4-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,4-benzoxazin-3-one?
4-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,4-benzoxazin-3-one has a molecular weight of 274.36 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(tert-butylamino)methyl]prop-2-enyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 103071655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).