1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]piperazine

C23H37N3O2 — CID 59837542

IUPAC1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]piperazine
SMILESc1cc(C2(CN3CCNCC3)CCOCC2)ccc1OCCCN1CCCC1
InChIInChI=1S/C23H37N3O2/c1-2-13-25(12-1)14-3-17-28-22-6-4-21(5-7-22)23(8-18-27-19-9-23)20-26-15-10-24-11-16-26/h4-7,24H,1-3,8-20H2
InChIKeyKYUCDOQYZGFIFE-UHFFFAOYSA-N
MW387.57 g/mol
LogP2.50
Rot. Bonds8

About 1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]piperazine

1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]piperazine (PubChem CID 59837542) has the molecular formula C23H37N3O2 and a molecular weight of 387.57 g/mol. Its IUPAC name is 1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]piperazine.

Molecular Properties

Compound Name1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]piperazine
PubChem CID59837542
Molecular FormulaC23H37N3O2
Molecular Weight387.57 g/mol
Exact Mass387.29
IUPAC Name1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]piperazine
SMILESc1cc(C2(CN3CCNCC3)CCOCC2)ccc1OCCCN1CCCC1
InChIInChI=1S/C23H37N3O2/c1-2-13-25(12-1)14-3-17-28-22-6-4-21(5-7-22)23(8-18-27-19-9-23)20-26-15-10-24-11-16-26/h4-7,24H,1-3,8-20H2
InChIKeyKYUCDOQYZGFIFE-UHFFFAOYSA-N
XLogP2.50
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]piperazine?
The IUPAC name of 1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]piperazine (CID 59837542) is 1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]piperazine.
What is the SMILES notation for 1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]piperazine?
The canonical SMILES for 1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]piperazine is c1cc(C2(CN3CCNCC3)CCOCC2)ccc1OCCCN1CCCC1.
What is the InChIKey of 1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]piperazine?
The InChIKey is KYUCDOQYZGFIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O2/c1-2-13-25(12-1)14-3-17-28-22-6-4-21(5-7-22)23(8-18-27-19-9-23)20-26-15-10-24-11-16-26/h4-7,24H,1-3,8-20H2.
What are the key properties of 1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]piperazine?
1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]piperazine has a molecular weight of 387.57 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]piperazine is sourced from PubChem (CID 59837542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).