6-amino-5-(1-phenylethylamino)-3H-1,3-benzoxazol-2-one

C15H15N3O2 — CID 115425038

IUPAC6-amino-5-(1-phenylethylamino)-3H-1,3-benzoxazol-2-one
SMILESCC(Nc1cc2[nH]c(=O)oc2cc1N)c1ccccc1
InChIInChI=1S/C15H15N3O2/c1-9(10-5-3-2-4-6-10)17-12-8-13-14(7-11(12)16)20-15(19)18-13/h2-9,17H,16H2,1H3,(H,18,19)
InChIKeyZFDWGPHLKBJSFX-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.88
Rot. Bonds3

About 6-amino-5-(1-phenylethylamino)-3H-1,3-benzoxazol-2-one

6-amino-5-(1-phenylethylamino)-3H-1,3-benzoxazol-2-one (PubChem CID 115425038) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 6-amino-5-(1-phenylethylamino)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-(1-phenylethylamino)-3H-1,3-benzoxazol-2-one
PubChem CID115425038
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name6-amino-5-(1-phenylethylamino)-3H-1,3-benzoxazol-2-one
SMILESCC(Nc1cc2[nH]c(=O)oc2cc1N)c1ccccc1
InChIInChI=1S/C15H15N3O2/c1-9(10-5-3-2-4-6-10)17-12-8-13-14(7-11(12)16)20-15(19)18-13/h2-9,17H,16H2,1H3,(H,18,19)
InChIKeyZFDWGPHLKBJSFX-UHFFFAOYSA-N
XLogP2.88
TPSA84.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

6-amino-5-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-1,3-benzoxazol-2-one
CID 115425325
6-amino-5-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3H-1,3-benzoxazol-2-one
CID 115425366
6-amino-5-(hexan-2-ylamino)-3H-1,3-benzoxazol-2-one
CID 113307409
(2S)-2-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]-N-[(1R)-1-phenylethyl]propanamide
CID 95307128
6-amino-5-(propylamino)-3H-1,3-benzoxazol-2-one
CID 115425024
6-(2-amino-1-phenylethyl)-3H-1,3-benzoxazol-2-one
CID 82499590
3-amino-4-(1-phenylethylamino)benzamide
CID 43448333
3-amino-4-[[(1R)-1-phenylethyl]amino]benzamide
CID 93050367
6-amino-5-[(3-hydroxy-4-methoxybutyl)amino]-3H-1,3-benzoxazol-2-one
CID 106243226
3-amino-4-(1-phenylethylamino)benzaldehyde
CID 166842127
6-amino-5-[(1-methylpyrazol-3-yl)amino]-3H-1,3-benzoxazol-2-one
CID 115425770
6-amino-5-[3-(diethylamino)propylamino]-3H-1,3-benzoxazol-2-one
CID 115425057

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-(1-phenylethylamino)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-(1-phenylethylamino)-3H-1,3-benzoxazol-2-one (CID 115425038) is 6-amino-5-(1-phenylethylamino)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-(1-phenylethylamino)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-(1-phenylethylamino)-3H-1,3-benzoxazol-2-one is CC(Nc1cc2[nH]c(=O)oc2cc1N)c1ccccc1.
What is the InChIKey of 6-amino-5-(1-phenylethylamino)-3H-1,3-benzoxazol-2-one?
The InChIKey is ZFDWGPHLKBJSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-9(10-5-3-2-4-6-10)17-12-8-13-14(7-11(12)16)20-15(19)18-13/h2-9,17H,16H2,1H3,(H,18,19).
What are the key properties of 6-amino-5-(1-phenylethylamino)-3H-1,3-benzoxazol-2-one?
6-amino-5-(1-phenylethylamino)-3H-1,3-benzoxazol-2-one has a molecular weight of 269.30 g/mol, XLogP of 2.88, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(1-phenylethylamino)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115425038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).