2-(3-amino-4-hydroxyphenyl)-1-(4-azidopiperidin-1-yl)ethanone

C13H17N5O2 — CID 166386958

IUPAC2-(3-amino-4-hydroxyphenyl)-1-(4-azidopiperidin-1-yl)ethanone
SMILES[N-]=[N+]=NC1CCN(C(=O)Cc2ccc(O)c(N)c2)CC1
InChIInChI=1S/C13H17N5O2/c14-11-7-9(1-2-12(11)19)8-13(20)18-5-3-10(4-6-18)16-17-15/h1-2,7,10,19H,3-6,8,14H2
InChIKeyWGEKLKOAHANDOW-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.82
Rot. Bonds3

About 2-(3-amino-4-hydroxyphenyl)-1-(4-azidopiperidin-1-yl)ethanone

2-(3-amino-4-hydroxyphenyl)-1-(4-azidopiperidin-1-yl)ethanone (PubChem CID 166386958) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-(3-amino-4-hydroxyphenyl)-1-(4-azidopiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-amino-4-hydroxyphenyl)-1-(4-azidopiperidin-1-yl)ethanone
PubChem CID166386958
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name2-(3-amino-4-hydroxyphenyl)-1-(4-azidopiperidin-1-yl)ethanone
SMILES[N-]=[N+]=NC1CCN(C(=O)Cc2ccc(O)c(N)c2)CC1
InChIInChI=1S/C13H17N5O2/c14-11-7-9(1-2-12(11)19)8-13(20)18-5-3-10(4-6-18)16-17-15/h1-2,7,10,19H,3-6,8,14H2
InChIKeyWGEKLKOAHANDOW-UHFFFAOYSA-N
XLogP1.82
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-hydroxyphenyl)-1-(4-azidopiperidin-1-yl)ethanone?
The IUPAC name of 2-(3-amino-4-hydroxyphenyl)-1-(4-azidopiperidin-1-yl)ethanone (CID 166386958) is 2-(3-amino-4-hydroxyphenyl)-1-(4-azidopiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(3-amino-4-hydroxyphenyl)-1-(4-azidopiperidin-1-yl)ethanone?
The canonical SMILES for 2-(3-amino-4-hydroxyphenyl)-1-(4-azidopiperidin-1-yl)ethanone is [N-]=[N+]=NC1CCN(C(=O)Cc2ccc(O)c(N)c2)CC1.
What is the InChIKey of 2-(3-amino-4-hydroxyphenyl)-1-(4-azidopiperidin-1-yl)ethanone?
The InChIKey is WGEKLKOAHANDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c14-11-7-9(1-2-12(11)19)8-13(20)18-5-3-10(4-6-18)16-17-15/h1-2,7,10,19H,3-6,8,14H2.
What are the key properties of 2-(3-amino-4-hydroxyphenyl)-1-(4-azidopiperidin-1-yl)ethanone?
2-(3-amino-4-hydroxyphenyl)-1-(4-azidopiperidin-1-yl)ethanone has a molecular weight of 275.31 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-hydroxyphenyl)-1-(4-azidopiperidin-1-yl)ethanone is sourced from PubChem (CID 166386958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).