1-[3-(4-pentylphenyl)-1-phenylprop-2-ynyl]piperazine

C24H30N2 — CID 86187885

IUPAC1-[3-(4-pentylphenyl)-1-phenylprop-2-ynyl]piperazine
SMILESCCCCCc1ccc(C#CC(c2ccccc2)N2CCNCC2)cc1
InChIInChI=1S/C24H30N2/c1-2-3-5-8-21-11-13-22(14-12-21)15-16-24(23-9-6-4-7-10-23)26-19-17-25-18-20-26/h4,6-7,9-14,24-25H,2-3,5,8,17-20H2,1H3
InChIKeyYEQDMJXYQGFRFA-UHFFFAOYSA-N
MW346.52 g/mol
LogP4.42
Rot. Bonds6

About 1-[3-(4-pentylphenyl)-1-phenylprop-2-ynyl]piperazine

1-[3-(4-pentylphenyl)-1-phenylprop-2-ynyl]piperazine (PubChem CID 86187885) has the molecular formula C24H30N2 and a molecular weight of 346.52 g/mol. Its IUPAC name is 1-[3-(4-pentylphenyl)-1-phenylprop-2-ynyl]piperazine.

Molecular Properties

Compound Name1-[3-(4-pentylphenyl)-1-phenylprop-2-ynyl]piperazine
PubChem CID86187885
Molecular FormulaC24H30N2
Molecular Weight346.52 g/mol
Exact Mass346.24
IUPAC Name1-[3-(4-pentylphenyl)-1-phenylprop-2-ynyl]piperazine
SMILESCCCCCc1ccc(C#CC(c2ccccc2)N2CCNCC2)cc1
InChIInChI=1S/C24H30N2/c1-2-3-5-8-21-11-13-22(14-12-21)15-16-24(23-9-6-4-7-10-23)26-19-17-25-18-20-26/h4,6-7,9-14,24-25H,2-3,5,8,17-20H2,1H3
InChIKeyYEQDMJXYQGFRFA-UHFFFAOYSA-N
XLogP4.42
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
1-[3-(4-fluorophenyl)-1-phenylprop-2-ynyl]piperidine
CID 102298173
1-[1-(4-butylphenyl)propyl]piperazine
CID 112512741
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
1-[(4-ethylphenyl)-phenylmethyl]piperazine
CID 3530514
1-butyl-4-(3-methylbut-1-ynyl)benzene
CID 144704450
4-[2-(4-pentylphenyl)ethynyl]benzonitrile
CID 57358257
2-(4-butylphenyl)-2-piperazin-1-ylacetamide
CID 70044292
1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene
CID 100934504
azane;tetradecylbenzene
CID 70503489
1-(4-butylphenyl)oct-1-yn-3-ol
CID 146002782

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-pentylphenyl)-1-phenylprop-2-ynyl]piperazine?
The IUPAC name of 1-[3-(4-pentylphenyl)-1-phenylprop-2-ynyl]piperazine (CID 86187885) is 1-[3-(4-pentylphenyl)-1-phenylprop-2-ynyl]piperazine.
What is the SMILES notation for 1-[3-(4-pentylphenyl)-1-phenylprop-2-ynyl]piperazine?
The canonical SMILES for 1-[3-(4-pentylphenyl)-1-phenylprop-2-ynyl]piperazine is CCCCCc1ccc(C#CC(c2ccccc2)N2CCNCC2)cc1.
What is the InChIKey of 1-[3-(4-pentylphenyl)-1-phenylprop-2-ynyl]piperazine?
The InChIKey is YEQDMJXYQGFRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2/c1-2-3-5-8-21-11-13-22(14-12-21)15-16-24(23-9-6-4-7-10-23)26-19-17-25-18-20-26/h4,6-7,9-14,24-25H,2-3,5,8,17-20H2,1H3.
What are the key properties of 1-[3-(4-pentylphenyl)-1-phenylprop-2-ynyl]piperazine?
1-[3-(4-pentylphenyl)-1-phenylprop-2-ynyl]piperazine has a molecular weight of 346.52 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-pentylphenyl)-1-phenylprop-2-ynyl]piperazine is sourced from PubChem (CID 86187885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).