CID 174046544

C20H30BN3O2 — CID 174046544

IUPAC—
SMILES[B]C1(NC(=O)c2cc(=O)[nH]c(C3CCCC3)n2)CCCCCCCCC1
InChIInChI=1S/C20H30BN3O2/c21-20(12-8-4-2-1-3-5-9-13-20)24-19(26)16-14-17(25)23-18(22-16)15-10-6-7-11-15/h14-15H,1-13H2,(H,24,26)(H,22,23,25)
InChIKeyVEXHGWFXONSCOJ-UHFFFAOYSA-N
MW355.29 g/mol
LogP3.55
Rot. Bonds3

About CID 174046544

CID 174046544 (PubChem CID 174046544) has the molecular formula C20H30BN3O2 and a molecular weight of 355.29 g/mol.

Molecular Properties

Compound NameCID 174046544
PubChem CID174046544
Molecular FormulaC20H30BN3O2
Molecular Weight355.29 g/mol
Exact Mass355.24
IUPAC Name—
SMILES[B]C1(NC(=O)c2cc(=O)[nH]c(C3CCCC3)n2)CCCCCCCCC1
InChIInChI=1S/C20H30BN3O2/c21-20(12-8-4-2-1-3-5-9-13-20)24-19(26)16-14-17(25)23-18(22-16)15-10-6-7-11-15/h14-15H,1-13H2,(H,24,26)(H,22,23,25)
InChIKeyVEXHGWFXONSCOJ-UHFFFAOYSA-N
XLogP3.55
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.29
LogP ≤ 53.55
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 174046544?
The IUPAC name of CID 174046544 (CID 174046544) is not available.
What is the SMILES notation for CID 174046544?
The canonical SMILES for CID 174046544 is [B]C1(NC(=O)c2cc(=O)[nH]c(C3CCCC3)n2)CCCCCCCCC1.
What is the InChIKey of CID 174046544?
The InChIKey is VEXHGWFXONSCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BN3O2/c21-20(12-8-4-2-1-3-5-9-13-20)24-19(26)16-14-17(25)23-18(22-16)15-10-6-7-11-15/h14-15H,1-13H2,(H,24,26)(H,22,23,25).
What are the key properties of CID 174046544?
CID 174046544 has a molecular weight of 355.29 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174046544 is sourced from PubChem (CID 174046544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).