1-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]-4-propan-2-ylpiperazine

C23H35N3 — CID 22493471

IUPAC1-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(Cc2ccc(C#CCCN3CCCCC3)cc2)CC1
InChIInChI=1S/C23H35N3/c1-21(2)26-18-16-25(17-19-26)20-23-11-9-22(10-12-23)8-4-7-15-24-13-5-3-6-14-24/h9-12,21H,3,5-7,13-20H2,1-2H3
InChIKeyYISLPZXINLTTCO-UHFFFAOYSA-N
MW353.55 g/mol
LogP3.44
Rot. Bonds5

About 1-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]-4-propan-2-ylpiperazine

1-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]-4-propan-2-ylpiperazine (PubChem CID 22493471) has the molecular formula C23H35N3 and a molecular weight of 353.55 g/mol. Its IUPAC name is 1-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]-4-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]-4-propan-2-ylpiperazine
PubChem CID22493471
Molecular FormulaC23H35N3
Molecular Weight353.55 g/mol
Exact Mass353.28
IUPAC Name1-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(Cc2ccc(C#CCCN3CCCCC3)cc2)CC1
InChIInChI=1S/C23H35N3/c1-21(2)26-18-16-25(17-19-26)20-23-11-9-22(10-12-23)8-4-7-15-24-13-5-3-6-14-24/h9-12,21H,3,5-7,13-20H2,1-2H3
InChIKeyYISLPZXINLTTCO-UHFFFAOYSA-N
XLogP3.44
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.55
LogP ≤ 53.44
H-Bond Donors ≤ 50
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 1-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]-4-propan-2-ylpiperazine?
The IUPAC name of 1-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]-4-propan-2-ylpiperazine (CID 22493471) is 1-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]-4-propan-2-ylpiperazine.
What is the SMILES notation for 1-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]-4-propan-2-ylpiperazine?
The canonical SMILES for 1-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]-4-propan-2-ylpiperazine is CC(C)N1CCN(Cc2ccc(C#CCCN3CCCCC3)cc2)CC1.
What is the InChIKey of 1-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]-4-propan-2-ylpiperazine?
The InChIKey is YISLPZXINLTTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3/c1-21(2)26-18-16-25(17-19-26)20-23-11-9-22(10-12-23)8-4-7-15-24-13-5-3-6-14-24/h9-12,21H,3,5-7,13-20H2,1-2H3.
What are the key properties of 1-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]-4-propan-2-ylpiperazine?
1-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]-4-propan-2-ylpiperazine has a molecular weight of 353.55 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]-4-propan-2-ylpiperazine is sourced from PubChem (CID 22493471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).