CID 88976195

C19H25BN2O3 — CID 88976195

IUPAC—
SMILES[B]c1ccc2c(c1)NC(=O)C21CCC(OCCN2CCOCC2)CC1
InChIInChI=1S/C19H25BN2O3/c20-14-1-2-16-17(13-14)21-18(23)19(16)5-3-15(4-6-19)25-12-9-22-7-10-24-11-8-22/h1-2,13,15H,3-12H2,(H,21,23)
InChIKeyLSRBCCRQEVVEBW-UHFFFAOYSA-N
MW340.23 g/mol
LogP0.96
Rot. Bonds4

About CID 88976195

CID 88976195 (PubChem CID 88976195) has the molecular formula C19H25BN2O3 and a molecular weight of 340.23 g/mol.

Molecular Properties

Compound NameCID 88976195
PubChem CID88976195
Molecular FormulaC19H25BN2O3
Molecular Weight340.23 g/mol
Exact Mass340.20
IUPAC Name—
SMILES[B]c1ccc2c(c1)NC(=O)C21CCC(OCCN2CCOCC2)CC1
InChIInChI=1S/C19H25BN2O3/c20-14-1-2-16-17(13-14)21-18(23)19(16)5-3-15(4-6-19)25-12-9-22-7-10-24-11-8-22/h1-2,13,15H,3-12H2,(H,21,23)
InChIKeyLSRBCCRQEVVEBW-UHFFFAOYSA-N
XLogP0.96
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.23
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 88976195?
The IUPAC name of CID 88976195 (CID 88976195) is not available.
What is the SMILES notation for CID 88976195?
The canonical SMILES for CID 88976195 is [B]c1ccc2c(c1)NC(=O)C21CCC(OCCN2CCOCC2)CC1.
What is the InChIKey of CID 88976195?
The InChIKey is LSRBCCRQEVVEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BN2O3/c20-14-1-2-16-17(13-14)21-18(23)19(16)5-3-15(4-6-19)25-12-9-22-7-10-24-11-8-22/h1-2,13,15H,3-12H2,(H,21,23).
What are the key properties of CID 88976195?
CID 88976195 has a molecular weight of 340.23 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88976195 is sourced from PubChem (CID 88976195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).