CID 162432226

C16H27BN4O2 — CID 162432226

IUPAC—
SMILES[B]c1cc(=O)n(CC(=O)N[C@@H]2CCCN(CC)C2)nc1C(C)C.[H][H]
InChIInChI=1S/C16H25BN4O2.H2/c1-4-20-7-5-6-12(9-20)18-14(22)10-21-15(23)8-13(17)16(19-21)11(2)3;/h8,11-12H,4-7,9-10H2,1-3H3,(H,18,22);1H/t12-;/m1./s1
InChIKeyDBBOYRSBWLBVJC-UTONKHPSSA-N
MW318.23 g/mol
LogP0.01
Rot. Bonds5

About CID 162432226

CID 162432226 (PubChem CID 162432226) has the molecular formula C16H27BN4O2 and a molecular weight of 318.23 g/mol.

Molecular Properties

Compound NameCID 162432226
PubChem CID162432226
Molecular FormulaC16H27BN4O2
Molecular Weight318.23 g/mol
Exact Mass318.22
IUPAC Name—
SMILES[B]c1cc(=O)n(CC(=O)N[C@@H]2CCCN(CC)C2)nc1C(C)C.[H][H]
InChIInChI=1S/C16H25BN4O2.H2/c1-4-20-7-5-6-12(9-20)18-14(22)10-21-15(23)8-13(17)16(19-21)11(2)3;/h8,11-12H,4-7,9-10H2,1-3H3,(H,18,22);1H/t12-;/m1./s1
InChIKeyDBBOYRSBWLBVJC-UTONKHPSSA-N
XLogP0.01
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 162432226?
The IUPAC name of CID 162432226 (CID 162432226) is not available.
What is the SMILES notation for CID 162432226?
The canonical SMILES for CID 162432226 is [B]c1cc(=O)n(CC(=O)N[C@@H]2CCCN(CC)C2)nc1C(C)C.[H][H].
What is the InChIKey of CID 162432226?
The InChIKey is DBBOYRSBWLBVJC-UTONKHPSSA-N. The full InChI is InChI=1S/C16H25BN4O2.H2/c1-4-20-7-5-6-12(9-20)18-14(22)10-21-15(23)8-13(17)16(19-21)11(2)3;/h8,11-12H,4-7,9-10H2,1-3H3,(H,18,22);1H/t12-;/m1./s1.
What are the key properties of CID 162432226?
CID 162432226 has a molecular weight of 318.23 g/mol, XLogP of 0.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162432226 is sourced from PubChem (CID 162432226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).