6-[1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]-4H-1,4-benzoxazin-3-one

C17H22N4O3 — CID 126769124

IUPAC6-[1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCC(C)Cc1noc(CNC(C)c2ccc3c(c2)NC(=O)CO3)n1
InChIInChI=1S/C17H22N4O3/c1-10(2)6-15-20-17(24-21-15)8-18-11(3)12-4-5-14-13(7-12)19-16(22)9-23-14/h4-5,7,10-11,18H,6,8-9H2,1-3H3,(H,19,22)
InChIKeyLIDNVNIUOPGNLR-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.45
Rot. Bonds6

About 6-[1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]-4H-1,4-benzoxazin-3-one

6-[1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 126769124) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 6-[1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID126769124
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name6-[1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCC(C)Cc1noc(CNC(C)c2ccc3c(c2)NC(=O)CO3)n1
InChIInChI=1S/C17H22N4O3/c1-10(2)6-15-20-17(24-21-15)8-18-11(3)12-4-5-14-13(7-12)19-16(22)9-23-14/h4-5,7,10-11,18H,6,8-9H2,1-3H3,(H,19,22)
InChIKeyLIDNVNIUOPGNLR-UHFFFAOYSA-N
XLogP2.45
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 84598824
6-[1-[2-(1,2,4-oxadiazol-3-yl)ethylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 106396189
6-[(1S)-1-[(5-methylfuran-2-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 34541568
6-[1-[(5-methylfuran-2-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 51078445
3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile
CID 43207723
6-[1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 51119370
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid
CID 43135032
6-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 61004323
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]ethylurea
CID 83110297
methyl 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoate
CID 43322249
6-[1-(2-pyrrolidin-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 43203429
5-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pentanamide
CID 103529812

Frequently Asked Questions

What is the IUPAC name of 6-[1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]-4H-1,4-benzoxazin-3-one (CID 126769124) is 6-[1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]-4H-1,4-benzoxazin-3-one is CC(C)Cc1noc(CNC(C)c2ccc3c(c2)NC(=O)CO3)n1.
What is the InChIKey of 6-[1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is LIDNVNIUOPGNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-10(2)6-15-20-17(24-21-15)8-18-11(3)12-4-5-14-13(7-12)19-16(22)9-23-14/h4-5,7,10-11,18H,6,8-9H2,1-3H3,(H,19,22).
What are the key properties of 6-[1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]-4H-1,4-benzoxazin-3-one?
6-[1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 330.39 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 126769124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).