CID 168922826

C17H26BN2O3 — CID 168922826

IUPAC—
SMILESCN1CCN(c2cccc([B]OC(C)(C)C(C)(C)O)c2)CC1=O
InChIInChI=1S/C17H26BN2O3/c1-16(2,22)17(3,4)23-18-13-7-6-8-14(11-13)20-10-9-19(5)15(21)12-20/h6-8,11,22H,9-10,12H2,1-5H3
InChIKeyAUPHZEFXMOWNDO-UHFFFAOYSA-N
MW317.22 g/mol
LogP0.78
Rot. Bonds5

About CID 168922826

CID 168922826 (PubChem CID 168922826) has the molecular formula C17H26BN2O3 and a molecular weight of 317.22 g/mol.

Molecular Properties

Compound NameCID 168922826
PubChem CID168922826
Molecular FormulaC17H26BN2O3
Molecular Weight317.22 g/mol
Exact Mass317.20
IUPAC Name—
SMILESCN1CCN(c2cccc([B]OC(C)(C)C(C)(C)O)c2)CC1=O
InChIInChI=1S/C17H26BN2O3/c1-16(2,22)17(3,4)23-18-13-7-6-8-14(11-13)20-10-9-19(5)15(21)12-20/h6-8,11,22H,9-10,12H2,1-5H3
InChIKeyAUPHZEFXMOWNDO-UHFFFAOYSA-N
XLogP0.78
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 168922826?
The IUPAC name of CID 168922826 (CID 168922826) is not available.
What is the SMILES notation for CID 168922826?
The canonical SMILES for CID 168922826 is CN1CCN(c2cccc([B]OC(C)(C)C(C)(C)O)c2)CC1=O.
What is the InChIKey of CID 168922826?
The InChIKey is AUPHZEFXMOWNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BN2O3/c1-16(2,22)17(3,4)23-18-13-7-6-8-14(11-13)20-10-9-19(5)15(21)12-20/h6-8,11,22H,9-10,12H2,1-5H3.
What are the key properties of CID 168922826?
CID 168922826 has a molecular weight of 317.22 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168922826 is sourced from PubChem (CID 168922826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).