1-[1,5-bis(4-methylphenyl)penta-1,4-diyn-3-yl]piperidine

C24H25N — CID 46855245

IUPAC1-[1,5-bis(4-methylphenyl)penta-1,4-diyn-3-yl]piperidine
SMILESCc1ccc(C#CC(C#Cc2ccc(C)cc2)N2CCCCC2)cc1
InChIInChI=1S/C24H25N/c1-20-6-10-22(11-7-20)14-16-24(25-18-4-3-5-19-25)17-15-23-12-8-21(2)9-13-23/h6-13,24H,3-5,18-19H2,1-2H3
InChIKeyXRFAWLKMIGPBFK-UHFFFAOYSA-N
MW327.47 g/mol
LogP4.56
Rot. Bonds1

About 1-[1,5-bis(4-methylphenyl)penta-1,4-diyn-3-yl]piperidine

1-[1,5-bis(4-methylphenyl)penta-1,4-diyn-3-yl]piperidine (PubChem CID 46855245) has the molecular formula C24H25N and a molecular weight of 327.47 g/mol. Its IUPAC name is 1-[1,5-bis(4-methylphenyl)penta-1,4-diyn-3-yl]piperidine.

Molecular Properties

Compound Name1-[1,5-bis(4-methylphenyl)penta-1,4-diyn-3-yl]piperidine
PubChem CID46855245
Molecular FormulaC24H25N
Molecular Weight327.47 g/mol
Exact Mass327.20
IUPAC Name1-[1,5-bis(4-methylphenyl)penta-1,4-diyn-3-yl]piperidine
SMILESCc1ccc(C#CC(C#Cc2ccc(C)cc2)N2CCCCC2)cc1
InChIInChI=1S/C24H25N/c1-20-6-10-22(11-7-20)14-16-24(25-18-4-3-5-19-25)17-15-23-12-8-21(2)9-13-23/h6-13,24H,3-5,18-19H2,1-2H3
InChIKeyXRFAWLKMIGPBFK-UHFFFAOYSA-N
XLogP4.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-[1,5-bis(4-methylphenyl)penta-1,4-diyn-3-yl]piperidine?
The IUPAC name of 1-[1,5-bis(4-methylphenyl)penta-1,4-diyn-3-yl]piperidine (CID 46855245) is 1-[1,5-bis(4-methylphenyl)penta-1,4-diyn-3-yl]piperidine.
What is the SMILES notation for 1-[1,5-bis(4-methylphenyl)penta-1,4-diyn-3-yl]piperidine?
The canonical SMILES for 1-[1,5-bis(4-methylphenyl)penta-1,4-diyn-3-yl]piperidine is Cc1ccc(C#CC(C#Cc2ccc(C)cc2)N2CCCCC2)cc1.
What is the InChIKey of 1-[1,5-bis(4-methylphenyl)penta-1,4-diyn-3-yl]piperidine?
The InChIKey is XRFAWLKMIGPBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N/c1-20-6-10-22(11-7-20)14-16-24(25-18-4-3-5-19-25)17-15-23-12-8-21(2)9-13-23/h6-13,24H,3-5,18-19H2,1-2H3.
What are the key properties of 1-[1,5-bis(4-methylphenyl)penta-1,4-diyn-3-yl]piperidine?
1-[1,5-bis(4-methylphenyl)penta-1,4-diyn-3-yl]piperidine has a molecular weight of 327.47 g/mol, XLogP of 4.56, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,5-bis(4-methylphenyl)penta-1,4-diyn-3-yl]piperidine is sourced from PubChem (CID 46855245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).