CID 59347355

C19H22BN2O2 — CID 59347355

IUPAC—
SMILESCC(C)(Cc1ccccc1)NCC(O)c1cccc2c1[B]C(=O)N2
InChIInChI=1S/C19H22BN2O2/c1-19(2,11-13-7-4-3-5-8-13)21-12-16(23)14-9-6-10-15-17(14)20-18(24)22-15/h3-10,16,21,23H,11-12H2,1-2H3,(H,22,24)
InChIKeyQHZQWKRUJWSYHB-UHFFFAOYSA-N
MW321.21 g/mol
LogP2.21
Rot. Bonds6

About CID 59347355

CID 59347355 (PubChem CID 59347355) has the molecular formula C19H22BN2O2 and a molecular weight of 321.21 g/mol.

Molecular Properties

Compound NameCID 59347355
PubChem CID59347355
Molecular FormulaC19H22BN2O2
Molecular Weight321.21 g/mol
Exact Mass321.18
IUPAC Name—
SMILESCC(C)(Cc1ccccc1)NCC(O)c1cccc2c1[B]C(=O)N2
InChIInChI=1S/C19H22BN2O2/c1-19(2,11-13-7-4-3-5-8-13)21-12-16(23)14-9-6-10-15-17(14)20-18(24)22-15/h3-10,16,21,23H,11-12H2,1-2H3,(H,22,24)
InChIKeyQHZQWKRUJWSYHB-UHFFFAOYSA-N
XLogP2.21
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 59347355?
The IUPAC name of CID 59347355 (CID 59347355) is not available.
What is the SMILES notation for CID 59347355?
The canonical SMILES for CID 59347355 is CC(C)(Cc1ccccc1)NCC(O)c1cccc2c1[B]C(=O)N2.
What is the InChIKey of CID 59347355?
The InChIKey is QHZQWKRUJWSYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BN2O2/c1-19(2,11-13-7-4-3-5-8-13)21-12-16(23)14-9-6-10-15-17(14)20-18(24)22-15/h3-10,16,21,23H,11-12H2,1-2H3,(H,22,24).
What are the key properties of CID 59347355?
CID 59347355 has a molecular weight of 321.21 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59347355 is sourced from PubChem (CID 59347355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).