CID 91386086

C19H33BN2O2 — CID 91386086

IUPAC—
SMILESCC.CC.[B]C(O)(c1ccc(NC(C)=O)cc1)C1CCN(C)CC1
InChIInChI=1S/C15H21BN2O2.2C2H6/c1-11(19)17-14-5-3-12(4-6-14)15(16,20)13-7-9-18(2)10-8-13;2*1-2/h3-6,13,20H,7-10H2,1-2H3,(H,17,19);2*1-2H3
InChIKeyOEHZBEPRRYBIPL-UHFFFAOYSA-N
MW332.30 g/mol
LogP3.35
Rot. Bonds3

About CID 91386086

CID 91386086 (PubChem CID 91386086) has the molecular formula C19H33BN2O2 and a molecular weight of 332.30 g/mol.

Molecular Properties

Compound NameCID 91386086
PubChem CID91386086
Molecular FormulaC19H33BN2O2
Molecular Weight332.30 g/mol
Exact Mass332.26
IUPAC Name—
SMILESCC.CC.[B]C(O)(c1ccc(NC(C)=O)cc1)C1CCN(C)CC1
InChIInChI=1S/C15H21BN2O2.2C2H6/c1-11(19)17-14-5-3-12(4-6-14)15(16,20)13-7-9-18(2)10-8-13;2*1-2/h3-6,13,20H,7-10H2,1-2H3,(H,17,19);2*1-2H3
InChIKeyOEHZBEPRRYBIPL-UHFFFAOYSA-N
XLogP3.35
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 53.35
H-Bond Donors ≤ 52
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 91386086?
The IUPAC name of CID 91386086 (CID 91386086) is not available.
What is the SMILES notation for CID 91386086?
The canonical SMILES for CID 91386086 is CC.CC.[B]C(O)(c1ccc(NC(C)=O)cc1)C1CCN(C)CC1.
What is the InChIKey of CID 91386086?
The InChIKey is OEHZBEPRRYBIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BN2O2.2C2H6/c1-11(19)17-14-5-3-12(4-6-14)15(16,20)13-7-9-18(2)10-8-13;2*1-2/h3-6,13,20H,7-10H2,1-2H3,(H,17,19);2*1-2H3.
What are the key properties of CID 91386086?
CID 91386086 has a molecular weight of 332.30 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91386086 is sourced from PubChem (CID 91386086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).