2-[(4-methylpiperazin-1-yl)methyl]-1-(2-phenylethynyl)cyclooctan-1-ol

C22H32N2O — CID 24887223

IUPAC2-[(4-methylpiperazin-1-yl)methyl]-1-(2-phenylethynyl)cyclooctan-1-ol
SMILESCN1CCN(CC2CCCCCCC2(O)C#Cc2ccccc2)CC1
InChIInChI=1S/C22H32N2O/c1-23-15-17-24(18-16-23)19-21-11-7-2-3-8-13-22(21,25)14-12-20-9-5-4-6-10-20/h4-6,9-10,21,25H,2-3,7-8,11,13,15-19H2,1H3
InChIKeyUXDNSFIXGHEWCK-UHFFFAOYSA-N
MW340.51 g/mol
LogP2.99
Rot. Bonds2

About 2-[(4-methylpiperazin-1-yl)methyl]-1-(2-phenylethynyl)cyclooctan-1-ol

2-[(4-methylpiperazin-1-yl)methyl]-1-(2-phenylethynyl)cyclooctan-1-ol (PubChem CID 24887223) has the molecular formula C22H32N2O and a molecular weight of 340.51 g/mol. Its IUPAC name is 2-[(4-methylpiperazin-1-yl)methyl]-1-(2-phenylethynyl)cyclooctan-1-ol.

Molecular Properties

Compound Name2-[(4-methylpiperazin-1-yl)methyl]-1-(2-phenylethynyl)cyclooctan-1-ol
PubChem CID24887223
Molecular FormulaC22H32N2O
Molecular Weight340.51 g/mol
Exact Mass340.25
IUPAC Name2-[(4-methylpiperazin-1-yl)methyl]-1-(2-phenylethynyl)cyclooctan-1-ol
SMILESCN1CCN(CC2CCCCCCC2(O)C#Cc2ccccc2)CC1
InChIInChI=1S/C22H32N2O/c1-23-15-17-24(18-16-23)19-21-11-7-2-3-8-13-22(21,25)14-12-20-9-5-4-6-10-20/h4-6,9-10,21,25H,2-3,7-8,11,13,15-19H2,1H3
InChIKeyUXDNSFIXGHEWCK-UHFFFAOYSA-N
XLogP2.99
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]-1-(2-phenylethynyl)cyclooctan-1-ol?
The IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]-1-(2-phenylethynyl)cyclooctan-1-ol (CID 24887223) is 2-[(4-methylpiperazin-1-yl)methyl]-1-(2-phenylethynyl)cyclooctan-1-ol.
What is the SMILES notation for 2-[(4-methylpiperazin-1-yl)methyl]-1-(2-phenylethynyl)cyclooctan-1-ol?
The canonical SMILES for 2-[(4-methylpiperazin-1-yl)methyl]-1-(2-phenylethynyl)cyclooctan-1-ol is CN1CCN(CC2CCCCCCC2(O)C#Cc2ccccc2)CC1.
What is the InChIKey of 2-[(4-methylpiperazin-1-yl)methyl]-1-(2-phenylethynyl)cyclooctan-1-ol?
The InChIKey is UXDNSFIXGHEWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O/c1-23-15-17-24(18-16-23)19-21-11-7-2-3-8-13-22(21,25)14-12-20-9-5-4-6-10-20/h4-6,9-10,21,25H,2-3,7-8,11,13,15-19H2,1H3.
What are the key properties of 2-[(4-methylpiperazin-1-yl)methyl]-1-(2-phenylethynyl)cyclooctan-1-ol?
2-[(4-methylpiperazin-1-yl)methyl]-1-(2-phenylethynyl)cyclooctan-1-ol has a molecular weight of 340.51 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpiperazin-1-yl)methyl]-1-(2-phenylethynyl)cyclooctan-1-ol is sourced from PubChem (CID 24887223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).