1-[2-(2-aminoanilino)-1,3-benzoxazol-6-yl]propan-2-one

C16H15N3O2 — CID 89385713

IUPAC1-[2-(2-aminoanilino)-1,3-benzoxazol-6-yl]propan-2-one
SMILESCC(=O)Cc1ccc2nc(Nc3ccccc3N)oc2c1
InChIInChI=1S/C16H15N3O2/c1-10(20)8-11-6-7-14-15(9-11)21-16(19-14)18-13-5-3-2-4-12(13)17/h2-7,9H,8,17H2,1H3,(H,18,19)
InChIKeyXWLFUKLAYLHAFH-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.29
Rot. Bonds4

About 1-[2-(2-aminoanilino)-1,3-benzoxazol-6-yl]propan-2-one

1-[2-(2-aminoanilino)-1,3-benzoxazol-6-yl]propan-2-one (PubChem CID 89385713) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-[2-(2-aminoanilino)-1,3-benzoxazol-6-yl]propan-2-one.

Molecular Properties

Compound Name1-[2-(2-aminoanilino)-1,3-benzoxazol-6-yl]propan-2-one
PubChem CID89385713
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name1-[2-(2-aminoanilino)-1,3-benzoxazol-6-yl]propan-2-one
SMILESCC(=O)Cc1ccc2nc(Nc3ccccc3N)oc2c1
InChIInChI=1S/C16H15N3O2/c1-10(20)8-11-6-7-14-15(9-11)21-16(19-14)18-13-5-3-2-4-12(13)17/h2-7,9H,8,17H2,1H3,(H,18,19)
InChIKeyXWLFUKLAYLHAFH-UHFFFAOYSA-N
XLogP3.29
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]propanoic acid
CID 18008952
2-N-(2-chlorophenyl)-1,3-benzoxazole-2,6-diamine
CID 79890014
ethyl 2-(2-methoxyanilino)-1,3-benzoxazole-6-carboxylate
CID 166475757
3-[5-[[2-[2-(2,3-dimethylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]-2-pyridinyl]butanoic acid
CID 20636502
3-amino-4-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
CID 58778457
3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-phenylpropanoic acid
CID 21092426
methyl 4-[[(2S)-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-2,5-dihydropyrrol-2-yl]methoxy]benzoate
CID 58778623
3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4,4a,5,6,7-octahydroisoquinolin-7-yl]-3-phenylpropanoic acid
CID 69414328
4-[(3S,4R)-4-methoxy-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-3-yl]oxybenzoic acid
CID 58778936
ethyl 3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-pyridin-4-ylpropanoate
CID 69142182
methyl 2-[[2-(2-methyl-1,3-benzoxazol-6-yl)acetyl]amino]benzoate
CID 110772027
2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetic acid
CID 58984866

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-aminoanilino)-1,3-benzoxazol-6-yl]propan-2-one?
The IUPAC name of 1-[2-(2-aminoanilino)-1,3-benzoxazol-6-yl]propan-2-one (CID 89385713) is 1-[2-(2-aminoanilino)-1,3-benzoxazol-6-yl]propan-2-one.
What is the SMILES notation for 1-[2-(2-aminoanilino)-1,3-benzoxazol-6-yl]propan-2-one?
The canonical SMILES for 1-[2-(2-aminoanilino)-1,3-benzoxazol-6-yl]propan-2-one is CC(=O)Cc1ccc2nc(Nc3ccccc3N)oc2c1.
What is the InChIKey of 1-[2-(2-aminoanilino)-1,3-benzoxazol-6-yl]propan-2-one?
The InChIKey is XWLFUKLAYLHAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-10(20)8-11-6-7-14-15(9-11)21-16(19-14)18-13-5-3-2-4-12(13)17/h2-7,9H,8,17H2,1H3,(H,18,19).
What are the key properties of 1-[2-(2-aminoanilino)-1,3-benzoxazol-6-yl]propan-2-one?
1-[2-(2-aminoanilino)-1,3-benzoxazol-6-yl]propan-2-one has a molecular weight of 281.31 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-aminoanilino)-1,3-benzoxazol-6-yl]propan-2-one is sourced from PubChem (CID 89385713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).