(2S)-2-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazine

C19H31N3O — CID 166629578

IUPAC(2S)-2-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazine
SMILESc1cc(OCCCN2CCCCC2)ccc1C[C@H]1CNCCN1
InChIInChI=1S/C19H31N3O/c1-2-11-22(12-3-1)13-4-14-23-19-7-5-17(6-8-19)15-18-16-20-9-10-21-18/h5-8,18,20-21H,1-4,9-16H2/t18-/m0/s1
InChIKeyFCDBXATVSNHARP-SFHVURJKSA-N
MW317.48 g/mol
LogP2.05
Rot. Bonds7

About (2S)-2-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazine

(2S)-2-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazine (PubChem CID 166629578) has the molecular formula C19H31N3O and a molecular weight of 317.48 g/mol. Its IUPAC name is (2S)-2-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazine.

Molecular Properties

Compound Name(2S)-2-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazine
PubChem CID166629578
Molecular FormulaC19H31N3O
Molecular Weight317.48 g/mol
Exact Mass317.25
IUPAC Name(2S)-2-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazine
SMILESc1cc(OCCCN2CCCCC2)ccc1C[C@H]1CNCCN1
InChIInChI=1S/C19H31N3O/c1-2-11-22(12-3-1)13-4-14-23-19-7-5-17(6-8-19)15-18-16-20-9-10-21-18/h5-8,18,20-21H,1-4,9-16H2/t18-/m0/s1
InChIKeyFCDBXATVSNHARP-SFHVURJKSA-N
XLogP2.05
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazine?
The IUPAC name of (2S)-2-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazine (CID 166629578) is (2S)-2-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazine.
What is the SMILES notation for (2S)-2-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazine?
The canonical SMILES for (2S)-2-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazine is c1cc(OCCCN2CCCCC2)ccc1C[C@H]1CNCCN1.
What is the InChIKey of (2S)-2-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazine?
The InChIKey is FCDBXATVSNHARP-SFHVURJKSA-N. The full InChI is InChI=1S/C19H31N3O/c1-2-11-22(12-3-1)13-4-14-23-19-7-5-17(6-8-19)15-18-16-20-9-10-21-18/h5-8,18,20-21H,1-4,9-16H2/t18-/m0/s1.
What are the key properties of (2S)-2-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazine?
(2S)-2-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazine has a molecular weight of 317.48 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazine is sourced from PubChem (CID 166629578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).