CID 177034078

C14H23B2N2O3 — CID 177034078

IUPAC—
SMILESC[B]N1CCN(CCCOc2ccc(B(O)O)cc2)CC1
InChIInChI=1S/C14H23B2N2O3/c1-15-18-10-8-17(9-11-18)7-2-12-21-14-5-3-13(4-6-14)16(19)20/h3-6,19-20H,2,7-12H2,1H3
InChIKeyVOBULJTVMZBHHE-UHFFFAOYSA-N
MW288.97 g/mol
LogP-0.58
Rot. Bonds7

About CID 177034078

CID 177034078 (PubChem CID 177034078) has the molecular formula C14H23B2N2O3 and a molecular weight of 288.97 g/mol.

Molecular Properties

Compound NameCID 177034078
PubChem CID177034078
Molecular FormulaC14H23B2N2O3
Molecular Weight288.97 g/mol
Exact Mass289.19
IUPAC Name—
SMILESC[B]N1CCN(CCCOc2ccc(B(O)O)cc2)CC1
InChIInChI=1S/C14H23B2N2O3/c1-15-18-10-8-17(9-11-18)7-2-12-21-14-5-3-13(4-6-14)16(19)20/h3-6,19-20H,2,7-12H2,1H3
InChIKeyVOBULJTVMZBHHE-UHFFFAOYSA-N
XLogP-0.58
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.97
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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[4-[2-(3,4-dimethylpiperazin-1-yl)ethoxy]phenyl]boronic acid
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1-methyl-4-[3-(4-propoxyphenoxy)propyl]piperazine
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1-ethyl-4-[3-(4-methylphenoxy)propyl]piperazine
CID 170591311
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1-ethyl-4-[3-(4-nitrophenoxy)propyl]piperazine;oxalic acid
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1-ethyl-4-(3-phenoxypropyl)piperazine
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Frequently Asked Questions

What is the IUPAC name of CID 177034078?
The IUPAC name of CID 177034078 (CID 177034078) is not available.
What is the SMILES notation for CID 177034078?
The canonical SMILES for CID 177034078 is C[B]N1CCN(CCCOc2ccc(B(O)O)cc2)CC1.
What is the InChIKey of CID 177034078?
The InChIKey is VOBULJTVMZBHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23B2N2O3/c1-15-18-10-8-17(9-11-18)7-2-12-21-14-5-3-13(4-6-14)16(19)20/h3-6,19-20H,2,7-12H2,1H3.
What are the key properties of CID 177034078?
CID 177034078 has a molecular weight of 288.97 g/mol, XLogP of -0.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177034078 is sourced from PubChem (CID 177034078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).