CID 163428552

C21H26BN3O2 — CID 163428552

IUPAC—
SMILES[B]Cc1cc(C(CC(=O)OCC)c2ccc3c(c2C)NNN3C)ccc1C
InChIInChI=1S/C21H26BN3O2/c1-5-27-20(26)11-18(15-7-6-13(2)16(10-15)12-22)17-8-9-19-21(14(17)3)23-24-25(19)4/h6-10,18,23-24H,5,11-12H2,1-4H3
InChIKeyORLCMBXMISIXFG-UHFFFAOYSA-N
MW363.27 g/mol
LogP3.34
Rot. Bonds6

About CID 163428552

CID 163428552 (PubChem CID 163428552) has the molecular formula C21H26BN3O2 and a molecular weight of 363.27 g/mol.

Molecular Properties

Compound NameCID 163428552
PubChem CID163428552
Molecular FormulaC21H26BN3O2
Molecular Weight363.27 g/mol
Exact Mass363.21
IUPAC Name—
SMILES[B]Cc1cc(C(CC(=O)OCC)c2ccc3c(c2C)NNN3C)ccc1C
InChIInChI=1S/C21H26BN3O2/c1-5-27-20(26)11-18(15-7-6-13(2)16(10-15)12-22)17-8-9-19-21(14(17)3)23-24-25(19)4/h6-10,18,23-24H,5,11-12H2,1-4H3
InChIKeyORLCMBXMISIXFG-UHFFFAOYSA-N
XLogP3.34
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.27
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 163428552?
The IUPAC name of CID 163428552 (CID 163428552) is not available.
What is the SMILES notation for CID 163428552?
The canonical SMILES for CID 163428552 is [B]Cc1cc(C(CC(=O)OCC)c2ccc3c(c2C)NNN3C)ccc1C.
What is the InChIKey of CID 163428552?
The InChIKey is ORLCMBXMISIXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BN3O2/c1-5-27-20(26)11-18(15-7-6-13(2)16(10-15)12-22)17-8-9-19-21(14(17)3)23-24-25(19)4/h6-10,18,23-24H,5,11-12H2,1-4H3.
What are the key properties of CID 163428552?
CID 163428552 has a molecular weight of 363.27 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163428552 is sourced from PubChem (CID 163428552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).