1-phenyl-1-(4-piperidin-1-ylphenyl)prop-2-yn-1-ol

C20H21NO — CID 15536835

IUPAC1-phenyl-1-(4-piperidin-1-ylphenyl)prop-2-yn-1-ol
SMILESC#CC(O)(c1ccccc1)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C20H21NO/c1-2-20(22,17-9-5-3-6-10-17)18-11-13-19(14-12-18)21-15-7-4-8-16-21/h1,3,5-6,9-14,22H,4,7-8,15-16H2
InChIKeyAIBIEAJBGHJQJF-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.55
Rot. Bonds3

About 1-phenyl-1-(4-piperidin-1-ylphenyl)prop-2-yn-1-ol

1-phenyl-1-(4-piperidin-1-ylphenyl)prop-2-yn-1-ol (PubChem CID 15536835) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-phenyl-1-(4-piperidin-1-ylphenyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name1-phenyl-1-(4-piperidin-1-ylphenyl)prop-2-yn-1-ol
PubChem CID15536835
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC Name1-phenyl-1-(4-piperidin-1-ylphenyl)prop-2-yn-1-ol
SMILESC#CC(O)(c1ccccc1)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C20H21NO/c1-2-20(22,17-9-5-3-6-10-17)18-11-13-19(14-12-18)21-15-7-4-8-16-21/h1,3,5-6,9-14,22H,4,7-8,15-16H2
InChIKeyAIBIEAJBGHJQJF-UHFFFAOYSA-N
XLogP3.55
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-1-(4-piperidin-1-ylphenyl)prop-2-yn-1-ol?
The IUPAC name of 1-phenyl-1-(4-piperidin-1-ylphenyl)prop-2-yn-1-ol (CID 15536835) is 1-phenyl-1-(4-piperidin-1-ylphenyl)prop-2-yn-1-ol.
What is the SMILES notation for 1-phenyl-1-(4-piperidin-1-ylphenyl)prop-2-yn-1-ol?
The canonical SMILES for 1-phenyl-1-(4-piperidin-1-ylphenyl)prop-2-yn-1-ol is C#CC(O)(c1ccccc1)c1ccc(N2CCCCC2)cc1.
What is the InChIKey of 1-phenyl-1-(4-piperidin-1-ylphenyl)prop-2-yn-1-ol?
The InChIKey is AIBIEAJBGHJQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO/c1-2-20(22,17-9-5-3-6-10-17)18-11-13-19(14-12-18)21-15-7-4-8-16-21/h1,3,5-6,9-14,22H,4,7-8,15-16H2.
What are the key properties of 1-phenyl-1-(4-piperidin-1-ylphenyl)prop-2-yn-1-ol?
1-phenyl-1-(4-piperidin-1-ylphenyl)prop-2-yn-1-ol has a molecular weight of 291.39 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-1-(4-piperidin-1-ylphenyl)prop-2-yn-1-ol is sourced from PubChem (CID 15536835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).