6-[[2-(1H-imidazol-5-yl)ethylamino]methyl]-4H-1,4-benzoxazin-3-one

C14H16N4O2 — CID 103075635

IUPAC6-[[2-(1H-imidazol-5-yl)ethylamino]methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CNCCc3cnc[nH]3)cc2N1
InChIInChI=1S/C14H16N4O2/c19-14-8-20-13-2-1-10(5-12(13)18-14)6-15-4-3-11-7-16-9-17-11/h1-2,5,7,9,15H,3-4,6,8H2,(H,16,17)(H,18,19)
InChIKeyOARRFHLDXUCJAO-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.07
Rot. Bonds5

About 6-[[2-(1H-imidazol-5-yl)ethylamino]methyl]-4H-1,4-benzoxazin-3-one

6-[[2-(1H-imidazol-5-yl)ethylamino]methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 103075635) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 6-[[2-(1H-imidazol-5-yl)ethylamino]methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[2-(1H-imidazol-5-yl)ethylamino]methyl]-4H-1,4-benzoxazin-3-one
PubChem CID103075635
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name6-[[2-(1H-imidazol-5-yl)ethylamino]methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CNCCc3cnc[nH]3)cc2N1
InChIInChI=1S/C14H16N4O2/c19-14-8-20-13-2-1-10(5-12(13)18-14)6-15-4-3-11-7-16-9-17-11/h1-2,5,7,9,15H,3-4,6,8H2,(H,16,17)(H,18,19)
InChIKeyOARRFHLDXUCJAO-UHFFFAOYSA-N
XLogP1.07
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(2-phenylethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075286
6-[(3-methylsulfanylpropylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075592
6-[(3,3-dimethylbutylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075822
6-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075578
2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethylurea
CID 103075743
N-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethanesulfonamide
CID 106333609
6-[(prop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075246
6-[2-(azetidin-3-ylmethylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 115207809
N-ethyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]propanamide
CID 103075759
6-[(2-methylprop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075841
6-[[2-(3-methylbutoxy)ethylamino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075532
6-[[3-(2-methoxyethoxy)propylamino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075356

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(1H-imidazol-5-yl)ethylamino]methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[2-(1H-imidazol-5-yl)ethylamino]methyl]-4H-1,4-benzoxazin-3-one (CID 103075635) is 6-[[2-(1H-imidazol-5-yl)ethylamino]methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[2-(1H-imidazol-5-yl)ethylamino]methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[2-(1H-imidazol-5-yl)ethylamino]methyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(CNCCc3cnc[nH]3)cc2N1.
What is the InChIKey of 6-[[2-(1H-imidazol-5-yl)ethylamino]methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is OARRFHLDXUCJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c19-14-8-20-13-2-1-10(5-12(13)18-14)6-15-4-3-11-7-16-9-17-11/h1-2,5,7,9,15H,3-4,6,8H2,(H,16,17)(H,18,19).
What are the key properties of 6-[[2-(1H-imidazol-5-yl)ethylamino]methyl]-4H-1,4-benzoxazin-3-one?
6-[[2-(1H-imidazol-5-yl)ethylamino]methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 272.31 g/mol, XLogP of 1.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(1H-imidazol-5-yl)ethylamino]methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 103075635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).