1-[4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)amino]phenyl]ethanone

C14H19NO5 — CID 651901

IUPAC1-[4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)amino]phenyl]ethanone
SMILESCC(=O)c1ccc(NC2OC(C)C(O)C(O)C2O)cc1
InChIInChI=1S/C14H19NO5/c1-7(16)9-3-5-10(6-4-9)15-14-13(19)12(18)11(17)8(2)20-14/h3-6,8,11-15,17-19H,1-2H3
InChIKeyXGENSLWVQPEOBM-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.13
Rot. Bonds3

About 1-[4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)amino]phenyl]ethanone

1-[4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)amino]phenyl]ethanone (PubChem CID 651901) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-[4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)amino]phenyl]ethanone
PubChem CID651901
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name1-[4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)amino]phenyl]ethanone
SMILESCC(=O)c1ccc(NC2OC(C)C(O)C(O)C2O)cc1
InChIInChI=1S/C14H19NO5/c1-7(16)9-3-5-10(6-4-9)15-14-13(19)12(18)11(17)8(2)20-14/h3-6,8,11-15,17-19H,1-2H3
InChIKeyXGENSLWVQPEOBM-UHFFFAOYSA-N
XLogP0.13
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

Benaxibine
CID 65760
1-[4-[[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]ethanone
CID 655527
N-{[(4-Aminophenyl)carbonyl]carbamoyl}-Beta-D-Glucopyranosylamine
CID 24856352
4-nitro-N-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]benzamide
CID 168277529
N-(4-Methylphenyl)hexopyranosylamine
CID 275780
Sodium N-(4-carboxylatophenyl)-6-deoxyhexopyranosylamine
CID 23691724
1-[4-(4,5-Dihydroxy-tetrahydro-pyran-2-ylamino)-phenyl]-ethanone
CID 645368
6-Deoxy-N-(3,4-dimethylphenyl)hexopyranosylamine
CID 3095722
4-[[(2R,3R,5S)-3,4,5-triacetyloxyoxan-2-yl]amino]benzoic acid
CID 44275554
Mohangic acid E
CID 127045751
Procaine glucoside
CID 2728758
4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoic acid
CID 7566768

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)amino]phenyl]ethanone?
The IUPAC name of 1-[4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)amino]phenyl]ethanone (CID 651901) is 1-[4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)amino]phenyl]ethanone is CC(=O)c1ccc(NC2OC(C)C(O)C(O)C2O)cc1.
What is the InChIKey of 1-[4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)amino]phenyl]ethanone?
The InChIKey is XGENSLWVQPEOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-7(16)9-3-5-10(6-4-9)15-14-13(19)12(18)11(17)8(2)20-14/h3-6,8,11-15,17-19H,1-2H3.
What are the key properties of 1-[4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)amino]phenyl]ethanone?
1-[4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)amino]phenyl]ethanone has a molecular weight of 281.31 g/mol, XLogP of 0.13, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)amino]phenyl]ethanone is sourced from PubChem (CID 651901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).