CID 174927847

C20H29BN2O2 — CID 174927847

IUPAC—
SMILES[B]OC(=O)C(CCCC)C1CCN(Cc2cccc3c2NCC3)CC1
InChIInChI=1S/C20H29BN2O2/c1-2-3-7-18(20(24)25-21)15-9-12-23(13-10-15)14-17-6-4-5-16-8-11-22-19(16)17/h4-6,15,18,22H,2-3,7-14H2,1H3
InChIKeyPIYPURHPYWKZEV-UHFFFAOYSA-N
MW340.28 g/mol
LogP3.30
Rot. Bonds7

About CID 174927847

CID 174927847 (PubChem CID 174927847) has the molecular formula C20H29BN2O2 and a molecular weight of 340.28 g/mol.

Molecular Properties

Compound NameCID 174927847
PubChem CID174927847
Molecular FormulaC20H29BN2O2
Molecular Weight340.28 g/mol
Exact Mass340.23
IUPAC Name—
SMILES[B]OC(=O)C(CCCC)C1CCN(Cc2cccc3c2NCC3)CC1
InChIInChI=1S/C20H29BN2O2/c1-2-3-7-18(20(24)25-21)15-9-12-23(13-10-15)14-17-6-4-5-16-8-11-22-19(16)17/h4-6,15,18,22H,2-3,7-14H2,1H3
InChIKeyPIYPURHPYWKZEV-UHFFFAOYSA-N
XLogP3.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.28
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 174927847?
The IUPAC name of CID 174927847 (CID 174927847) is not available.
What is the SMILES notation for CID 174927847?
The canonical SMILES for CID 174927847 is [B]OC(=O)C(CCCC)C1CCN(Cc2cccc3c2NCC3)CC1.
What is the InChIKey of CID 174927847?
The InChIKey is PIYPURHPYWKZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BN2O2/c1-2-3-7-18(20(24)25-21)15-9-12-23(13-10-15)14-17-6-4-5-16-8-11-22-19(16)17/h4-6,15,18,22H,2-3,7-14H2,1H3.
What are the key properties of CID 174927847?
CID 174927847 has a molecular weight of 340.28 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174927847 is sourced from PubChem (CID 174927847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).