N-[4-acetamido-3-[(3,4,5-trihydroxyoxan-2-yl)amino]phenyl]acetamide

C15H21N3O6 — CID 2848948

IUPACN-[4-acetamido-3-[(3,4,5-trihydroxyoxan-2-yl)amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NC(C)=O)c(NC2OCC(O)C(O)C2O)c1
InChIInChI=1S/C15H21N3O6/c1-7(19)16-9-3-4-10(17-8(2)20)11(5-9)18-15-14(23)13(22)12(21)6-24-15/h3-5,12-15,18,21-23H,6H2,1-2H3,(H,16,19)(H,17,20)
InChIKeyJHGSDWYZJGOXMG-UHFFFAOYSA-N
MW339.35 g/mol
LogP-0.55
Rot. Bonds4

About N-[4-acetamido-3-[(3,4,5-trihydroxyoxan-2-yl)amino]phenyl]acetamide

N-[4-acetamido-3-[(3,4,5-trihydroxyoxan-2-yl)amino]phenyl]acetamide (PubChem CID 2848948) has the molecular formula C15H21N3O6 and a molecular weight of 339.35 g/mol. Its IUPAC name is N-[4-acetamido-3-[(3,4,5-trihydroxyoxan-2-yl)amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-acetamido-3-[(3,4,5-trihydroxyoxan-2-yl)amino]phenyl]acetamide
PubChem CID2848948
Molecular FormulaC15H21N3O6
Molecular Weight339.35 g/mol
Exact Mass339.14
IUPAC NameN-[4-acetamido-3-[(3,4,5-trihydroxyoxan-2-yl)amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NC(C)=O)c(NC2OCC(O)C(O)C2O)c1
InChIInChI=1S/C15H21N3O6/c1-7(19)16-9-3-4-10(17-8(2)20)11(5-9)18-15-14(23)13(22)12(21)6-24-15/h3-5,12-15,18,21-23H,6H2,1-2H3,(H,16,19)(H,17,20)
InChIKeyJHGSDWYZJGOXMG-UHFFFAOYSA-N
XLogP-0.55
TPSA140.15 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.35
LogP ≤ 5-0.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-acetamido-3-[(3,4,5-trihydroxyoxan-2-yl)amino]phenyl]acetamide?
The IUPAC name of N-[4-acetamido-3-[(3,4,5-trihydroxyoxan-2-yl)amino]phenyl]acetamide (CID 2848948) is N-[4-acetamido-3-[(3,4,5-trihydroxyoxan-2-yl)amino]phenyl]acetamide.
What is the SMILES notation for N-[4-acetamido-3-[(3,4,5-trihydroxyoxan-2-yl)amino]phenyl]acetamide?
The canonical SMILES for N-[4-acetamido-3-[(3,4,5-trihydroxyoxan-2-yl)amino]phenyl]acetamide is CC(=O)Nc1ccc(NC(C)=O)c(NC2OCC(O)C(O)C2O)c1.
What is the InChIKey of N-[4-acetamido-3-[(3,4,5-trihydroxyoxan-2-yl)amino]phenyl]acetamide?
The InChIKey is JHGSDWYZJGOXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O6/c1-7(19)16-9-3-4-10(17-8(2)20)11(5-9)18-15-14(23)13(22)12(21)6-24-15/h3-5,12-15,18,21-23H,6H2,1-2H3,(H,16,19)(H,17,20).
What are the key properties of N-[4-acetamido-3-[(3,4,5-trihydroxyoxan-2-yl)amino]phenyl]acetamide?
N-[4-acetamido-3-[(3,4,5-trihydroxyoxan-2-yl)amino]phenyl]acetamide has a molecular weight of 339.35 g/mol, XLogP of -0.55, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-acetamido-3-[(3,4,5-trihydroxyoxan-2-yl)amino]phenyl]acetamide is sourced from PubChem (CID 2848948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).