1-methyl-4-[[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperazine

C21H31N3 — CID 10215179

IUPAC1-methyl-4-[[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperazine
SMILESCN1CCN(Cc2cccc(C#CCCN3CCCCC3)c2)CC1
InChIInChI=1S/C21H31N3/c1-22-14-16-24(17-15-22)19-21-10-7-9-20(18-21)8-3-6-13-23-11-4-2-5-12-23/h7,9-10,18H,2,4-6,11-17,19H2,1H3
InChIKeyNVYKUZPOGWHWQN-UHFFFAOYSA-N
MW325.50 g/mol
LogP2.66
Rot. Bonds4

About 1-methyl-4-[[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperazine

1-methyl-4-[[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperazine (PubChem CID 10215179) has the molecular formula C21H31N3 and a molecular weight of 325.50 g/mol. Its IUPAC name is 1-methyl-4-[[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperazine
PubChem CID10215179
Molecular FormulaC21H31N3
Molecular Weight325.50 g/mol
Exact Mass325.25
IUPAC Name1-methyl-4-[[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperazine
SMILESCN1CCN(Cc2cccc(C#CCCN3CCCCC3)c2)CC1
InChIInChI=1S/C21H31N3/c1-22-14-16-24(17-15-22)19-21-10-7-9-20(18-21)8-3-6-13-23-11-4-2-5-12-23/h7,9-10,18H,2,4-6,11-17,19H2,1H3
InChIKeyNVYKUZPOGWHWQN-UHFFFAOYSA-N
XLogP2.66
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 52.66
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-methyl-4-[[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperazine?
The IUPAC name of 1-methyl-4-[[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperazine (CID 10215179) is 1-methyl-4-[[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-methyl-4-[[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperazine?
The canonical SMILES for 1-methyl-4-[[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperazine is CN1CCN(Cc2cccc(C#CCCN3CCCCC3)c2)CC1.
What is the InChIKey of 1-methyl-4-[[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperazine?
The InChIKey is NVYKUZPOGWHWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3/c1-22-14-16-24(17-15-22)19-21-10-7-9-20(18-21)8-3-6-13-23-11-4-2-5-12-23/h7,9-10,18H,2,4-6,11-17,19H2,1H3.
What are the key properties of 1-methyl-4-[[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperazine?
1-methyl-4-[[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperazine has a molecular weight of 325.50 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperazine is sourced from PubChem (CID 10215179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).