6-amino-5-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-3H-1,3-benzoxazol-2-one

C13H19N3O4 — CID 106250680

IUPAC6-amino-5-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-3H-1,3-benzoxazol-2-one
SMILESCOCCC(C)(O)CNc1cc2[nH]c(=O)oc2cc1N
InChIInChI=1S/C13H19N3O4/c1-13(18,3-4-19-2)7-15-9-6-10-11(5-8(9)14)20-12(17)16-10/h5-6,15,18H,3-4,7,14H2,1-2H3,(H,16,17)
InChIKeyUNILRNCWUOTDDU-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.90
Rot. Bonds6

About 6-amino-5-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-3H-1,3-benzoxazol-2-one

6-amino-5-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-3H-1,3-benzoxazol-2-one (PubChem CID 106250680) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 6-amino-5-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-3H-1,3-benzoxazol-2-one
PubChem CID106250680
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name6-amino-5-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-3H-1,3-benzoxazol-2-one
SMILESCOCCC(C)(O)CNc1cc2[nH]c(=O)oc2cc1N
InChIInChI=1S/C13H19N3O4/c1-13(18,3-4-19-2)7-15-9-6-10-11(5-8(9)14)20-12(17)16-10/h5-6,15,18H,3-4,7,14H2,1-2H3,(H,16,17)
InChIKeyUNILRNCWUOTDDU-UHFFFAOYSA-N
XLogP0.90
TPSA113.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-amino-5-[(3-hydroxy-4-methoxybutyl)amino]-3H-1,3-benzoxazol-2-one
CID 106243226
6-amino-5-(propylamino)-3H-1,3-benzoxazol-2-one
CID 115425024
2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]ethylurea
CID 83116004
6-amino-5-[3-(2-hydroxyethoxy)propylamino]-3H-1,3-benzoxazol-2-one
CID 106308875
2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]acetic acid
CID 115425524
6-amino-5-(2-methoxyethoxy)-3H-1,3-benzoxazol-2-one
CID 115425894
6-amino-5-[3-(diethylamino)propylamino]-3H-1,3-benzoxazol-2-one
CID 115425057
1-(2-amino-5-methoxyanilino)-4-methoxy-2-methylbutan-2-ol
CID 106250963
1-(2-amino-4-methoxyanilino)-4-methoxy-2-methylbutan-2-ol
CID 114164064
6-amino-5-[2-(1-methylpyrazol-3-yl)ethylamino]-3H-1,3-benzoxazol-2-one
CID 106104023
6-amino-5-[(1-methylpyrazol-4-yl)methylamino]-3H-1,3-benzoxazol-2-one
CID 115425272
6-amino-5-[(4-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 115425138

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-3H-1,3-benzoxazol-2-one (CID 106250680) is 6-amino-5-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-3H-1,3-benzoxazol-2-one is COCCC(C)(O)CNc1cc2[nH]c(=O)oc2cc1N.
What is the InChIKey of 6-amino-5-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is UNILRNCWUOTDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-13(18,3-4-19-2)7-15-9-6-10-11(5-8(9)14)20-12(17)16-10/h5-6,15,18H,3-4,7,14H2,1-2H3,(H,16,17).
What are the key properties of 6-amino-5-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-3H-1,3-benzoxazol-2-one?
6-amino-5-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 281.31 g/mol, XLogP of 0.90, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 106250680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).