CID 20687276

C20H25BN2O2 — CID 20687276

IUPAC—
SMILES[B]CC(=O)N(C)c1ccc(CCNCC(O)c2cccc(C)c2)cc1
InChIInChI=1S/C20H25BN2O2/c1-15-4-3-5-17(12-15)19(24)14-22-11-10-16-6-8-18(9-7-16)23(2)20(25)13-21/h3-9,12,19,22,24H,10-11,13-14H2,1-2H3
InChIKeyWLBUGSUTWIIDBK-UHFFFAOYSA-N
MW336.24 g/mol
LogP2.41
Rot. Bonds8

About CID 20687276

CID 20687276 (PubChem CID 20687276) has the molecular formula C20H25BN2O2 and a molecular weight of 336.24 g/mol.

Molecular Properties

Compound NameCID 20687276
PubChem CID20687276
Molecular FormulaC20H25BN2O2
Molecular Weight336.24 g/mol
Exact Mass336.20
IUPAC Name—
SMILES[B]CC(=O)N(C)c1ccc(CCNCC(O)c2cccc(C)c2)cc1
InChIInChI=1S/C20H25BN2O2/c1-15-4-3-5-17(12-15)19(24)14-22-11-10-16-6-8-18(9-7-16)23(2)20(25)13-21/h3-9,12,19,22,24H,10-11,13-14H2,1-2H3
InChIKeyWLBUGSUTWIIDBK-UHFFFAOYSA-N
XLogP2.41
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 20687276 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 20687276?
The IUPAC name of CID 20687276 (CID 20687276) is not available.
What is the SMILES notation for CID 20687276?
The canonical SMILES for CID 20687276 is [B]CC(=O)N(C)c1ccc(CCNCC(O)c2cccc(C)c2)cc1.
What is the InChIKey of CID 20687276?
The InChIKey is WLBUGSUTWIIDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BN2O2/c1-15-4-3-5-17(12-15)19(24)14-22-11-10-16-6-8-18(9-7-16)23(2)20(25)13-21/h3-9,12,19,22,24H,10-11,13-14H2,1-2H3.
What are the key properties of CID 20687276?
CID 20687276 has a molecular weight of 336.24 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20687276 is sourced from PubChem (CID 20687276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).