CID 88881122

C17H22BBrN2O2 — CID 88881122

IUPAC—
SMILES[B]N1CCc2cc3c(c(Br)c2C(C)C1)N(CCOC)C(=O)CC3
InChIInChI=1S/C17H22BBrN2O2/c1-11-10-20(18)6-5-12-9-13-3-4-14(22)21(7-8-23-2)17(13)16(19)15(11)12/h9,11H,3-8,10H2,1-2H3
InChIKeyWATIQRYBHZNKRB-UHFFFAOYSA-N
MW377.09 g/mol
LogP2.42
Rot. Bonds3

About CID 88881122

CID 88881122 (PubChem CID 88881122) has the molecular formula C17H22BBrN2O2 and a molecular weight of 377.09 g/mol.

Molecular Properties

Compound NameCID 88881122
PubChem CID88881122
Molecular FormulaC17H22BBrN2O2
Molecular Weight377.09 g/mol
Exact Mass376.10
IUPAC Name—
SMILES[B]N1CCc2cc3c(c(Br)c2C(C)C1)N(CCOC)C(=O)CC3
InChIInChI=1S/C17H22BBrN2O2/c1-11-10-20(18)6-5-12-9-13-3-4-14(22)21(7-8-23-2)17(13)16(19)15(11)12/h9,11H,3-8,10H2,1-2H3
InChIKeyWATIQRYBHZNKRB-UHFFFAOYSA-N
XLogP2.42
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.09
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 88881122 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 88881122?
The IUPAC name of CID 88881122 (CID 88881122) is not available.
What is the SMILES notation for CID 88881122?
The canonical SMILES for CID 88881122 is [B]N1CCc2cc3c(c(Br)c2C(C)C1)N(CCOC)C(=O)CC3.
What is the InChIKey of CID 88881122?
The InChIKey is WATIQRYBHZNKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BBrN2O2/c1-11-10-20(18)6-5-12-9-13-3-4-14(22)21(7-8-23-2)17(13)16(19)15(11)12/h9,11H,3-8,10H2,1-2H3.
What are the key properties of CID 88881122?
CID 88881122 has a molecular weight of 377.09 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88881122 is sourced from PubChem (CID 88881122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).