1-but-3-yn-2-yl-2-phenyl-5-propan-2-ylpiperazine

C17H24N2 — CID 114420436

IUPAC1-but-3-yn-2-yl-2-phenyl-5-propan-2-ylpiperazine
SMILESC#CC(C)N1CC(C(C)C)NCC1c1ccccc1
InChIInChI=1S/C17H24N2/c1-5-14(4)19-12-16(13(2)3)18-11-17(19)15-9-7-6-8-10-15/h1,6-10,13-14,16-18H,11-12H2,2-4H3
InChIKeyXVORYJZVFMQBOV-UHFFFAOYSA-N
MW256.39 g/mol
LogP2.68
Rot. Bonds3

About 1-but-3-yn-2-yl-2-phenyl-5-propan-2-ylpiperazine

1-but-3-yn-2-yl-2-phenyl-5-propan-2-ylpiperazine (PubChem CID 114420436) has the molecular formula C17H24N2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 1-but-3-yn-2-yl-2-phenyl-5-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-but-3-yn-2-yl-2-phenyl-5-propan-2-ylpiperazine
PubChem CID114420436
Molecular FormulaC17H24N2
Molecular Weight256.39 g/mol
Exact Mass256.19
IUPAC Name1-but-3-yn-2-yl-2-phenyl-5-propan-2-ylpiperazine
SMILESC#CC(C)N1CC(C(C)C)NCC1c1ccccc1
InChIInChI=1S/C17H24N2/c1-5-14(4)19-12-16(13(2)3)18-11-17(19)15-9-7-6-8-10-15/h1,6-10,13-14,16-18H,11-12H2,2-4H3
InChIKeyXVORYJZVFMQBOV-UHFFFAOYSA-N
XLogP2.68
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-but-3-yn-2-yl-2-phenyl-5-propan-2-ylpiperazine?
The IUPAC name of 1-but-3-yn-2-yl-2-phenyl-5-propan-2-ylpiperazine (CID 114420436) is 1-but-3-yn-2-yl-2-phenyl-5-propan-2-ylpiperazine.
What is the SMILES notation for 1-but-3-yn-2-yl-2-phenyl-5-propan-2-ylpiperazine?
The canonical SMILES for 1-but-3-yn-2-yl-2-phenyl-5-propan-2-ylpiperazine is C#CC(C)N1CC(C(C)C)NCC1c1ccccc1.
What is the InChIKey of 1-but-3-yn-2-yl-2-phenyl-5-propan-2-ylpiperazine?
The InChIKey is XVORYJZVFMQBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2/c1-5-14(4)19-12-16(13(2)3)18-11-17(19)15-9-7-6-8-10-15/h1,6-10,13-14,16-18H,11-12H2,2-4H3.
What are the key properties of 1-but-3-yn-2-yl-2-phenyl-5-propan-2-ylpiperazine?
1-but-3-yn-2-yl-2-phenyl-5-propan-2-ylpiperazine has a molecular weight of 256.39 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-yn-2-yl-2-phenyl-5-propan-2-ylpiperazine is sourced from PubChem (CID 114420436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).