6-[(4-ethylsulfanylbutan-2-ylamino)methyl]-4H-1,4-benzoxazin-3-one

C15H22N2O2S — CID 103075827

IUPAC6-[(4-ethylsulfanylbutan-2-ylamino)methyl]-4H-1,4-benzoxazin-3-one
SMILESCCSCCC(C)NCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C15H22N2O2S/c1-3-20-7-6-11(2)16-9-12-4-5-14-13(8-12)17-15(18)10-19-14/h4-5,8,11,16H,3,6-7,9-10H2,1-2H3,(H,17,18)
InChIKeyNVWXLSWCJKRQQQ-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.64
Rot. Bonds7

About 6-[(4-ethylsulfanylbutan-2-ylamino)methyl]-4H-1,4-benzoxazin-3-one

6-[(4-ethylsulfanylbutan-2-ylamino)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 103075827) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 6-[(4-ethylsulfanylbutan-2-ylamino)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(4-ethylsulfanylbutan-2-ylamino)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID103075827
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name6-[(4-ethylsulfanylbutan-2-ylamino)methyl]-4H-1,4-benzoxazin-3-one
SMILESCCSCCC(C)NCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C15H22N2O2S/c1-3-20-7-6-11(2)16-9-12-4-5-14-13(8-12)17-15(18)10-19-14/h4-5,8,11,16H,3,6-7,9-10H2,1-2H3,(H,17,18)
InChIKeyNVWXLSWCJKRQQQ-UHFFFAOYSA-N
XLogP2.64
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[(4-ethylsulfanylbutan-2-ylamino)methyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075706
6-[(hex-5-yn-3-ylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075780
6-[[(1-methylcyclopropyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075790
6-[(3-methylsulfanylpropylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075592
6-[[(4-methyloxan-4-yl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075799
6-[(3,3-dimethylbutylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075822
6-[[2-(3-methylbutoxy)ethylamino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075532
6-[(prop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075246
6-[(4-methylanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075325
6-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075782
6-(3-amino-2-methylpropyl)-4H-1,4-benzoxazin-3-one
CID 116924741
6-[(2-methylprop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075841

Frequently Asked Questions

What is the IUPAC name of 6-[(4-ethylsulfanylbutan-2-ylamino)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(4-ethylsulfanylbutan-2-ylamino)methyl]-4H-1,4-benzoxazin-3-one (CID 103075827) is 6-[(4-ethylsulfanylbutan-2-ylamino)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(4-ethylsulfanylbutan-2-ylamino)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(4-ethylsulfanylbutan-2-ylamino)methyl]-4H-1,4-benzoxazin-3-one is CCSCCC(C)NCc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[(4-ethylsulfanylbutan-2-ylamino)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is NVWXLSWCJKRQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-3-20-7-6-11(2)16-9-12-4-5-14-13(8-12)17-15(18)10-19-14/h4-5,8,11,16H,3,6-7,9-10H2,1-2H3,(H,17,18).
What are the key properties of 6-[(4-ethylsulfanylbutan-2-ylamino)methyl]-4H-1,4-benzoxazin-3-one?
6-[(4-ethylsulfanylbutan-2-ylamino)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 294.42 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-ethylsulfanylbutan-2-ylamino)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 103075827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).