CID 171794171

C21H24BN3O2 — CID 171794171

IUPAC—
SMILES[B]c1ccc2nc3ccccc3c(CNCCNC(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C21H24BN3O2/c1-21(2,3)27-20(26)24-11-10-23-13-17-15-6-4-5-7-18(15)25-19-9-8-14(22)12-16(17)19/h4-9,12,23H,10-11,13H2,1-3H3,(H,24,26)
InChIKeyNQVFQHDJNRSBRY-UHFFFAOYSA-N
MW361.25 g/mol
LogP2.80
Rot. Bonds5

About CID 171794171

CID 171794171 (PubChem CID 171794171) has the molecular formula C21H24BN3O2 and a molecular weight of 361.25 g/mol.

Molecular Properties

Compound NameCID 171794171
PubChem CID171794171
Molecular FormulaC21H24BN3O2
Molecular Weight361.25 g/mol
Exact Mass361.20
IUPAC Name—
SMILES[B]c1ccc2nc3ccccc3c(CNCCNC(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C21H24BN3O2/c1-21(2,3)27-20(26)24-11-10-23-13-17-15-6-4-5-7-18(15)25-19-9-8-14(22)12-16(17)19/h4-9,12,23H,10-11,13H2,1-3H3,(H,24,26)
InChIKeyNQVFQHDJNRSBRY-UHFFFAOYSA-N
XLogP2.80
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 171794171?
The IUPAC name of CID 171794171 (CID 171794171) is not available.
What is the SMILES notation for CID 171794171?
The canonical SMILES for CID 171794171 is [B]c1ccc2nc3ccccc3c(CNCCNC(=O)OC(C)(C)C)c2c1.
What is the InChIKey of CID 171794171?
The InChIKey is NQVFQHDJNRSBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BN3O2/c1-21(2,3)27-20(26)24-11-10-23-13-17-15-6-4-5-7-18(15)25-19-9-8-14(22)12-16(17)19/h4-9,12,23H,10-11,13H2,1-3H3,(H,24,26).
What are the key properties of CID 171794171?
CID 171794171 has a molecular weight of 361.25 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171794171 is sourced from PubChem (CID 171794171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).