CID 88582628

C20H31BN2O2 — CID 88582628

IUPAC—
SMILES[B]CCCCC(N)(CCN1CCC(Cc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C20H31BN2O2/c21-12-5-4-10-20(22,19(24)25)11-15-23-13-8-18(9-14-23)16-17-6-2-1-3-7-17/h1-3,6-7,18H,4-5,8-16,22H2,(H,24,25)
InChIKeyWUYGVCGMJXDZMO-UHFFFAOYSA-N
MW342.29 g/mol
LogP2.87
Rot. Bonds10

About CID 88582628

CID 88582628 (PubChem CID 88582628) has the molecular formula C20H31BN2O2 and a molecular weight of 342.29 g/mol.

Molecular Properties

Compound NameCID 88582628
PubChem CID88582628
Molecular FormulaC20H31BN2O2
Molecular Weight342.29 g/mol
Exact Mass342.25
IUPAC Name—
SMILES[B]CCCCC(N)(CCN1CCC(Cc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C20H31BN2O2/c21-12-5-4-10-20(22,19(24)25)11-15-23-13-8-18(9-14-23)16-17-6-2-1-3-7-17/h1-3,6-7,18H,4-5,8-16,22H2,(H,24,25)
InChIKeyWUYGVCGMJXDZMO-UHFFFAOYSA-N
XLogP2.87
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.29
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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methyl 3-(4-benzylpiperidin-1-yl)propanoate
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Frequently Asked Questions

What is the IUPAC name of CID 88582628?
The IUPAC name of CID 88582628 (CID 88582628) is not available.
What is the SMILES notation for CID 88582628?
The canonical SMILES for CID 88582628 is [B]CCCCC(N)(CCN1CCC(Cc2ccccc2)CC1)C(=O)O.
What is the InChIKey of CID 88582628?
The InChIKey is WUYGVCGMJXDZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BN2O2/c21-12-5-4-10-20(22,19(24)25)11-15-23-13-8-18(9-14-23)16-17-6-2-1-3-7-17/h1-3,6-7,18H,4-5,8-16,22H2,(H,24,25).
What are the key properties of CID 88582628?
CID 88582628 has a molecular weight of 342.29 g/mol, XLogP of 2.87, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88582628 is sourced from PubChem (CID 88582628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).