tert-butyl 4-[4-(3-piperidin-1-ylpropoxy)phenoxy]piperidine-1-carboxylate

C24H38N2O4 — CID 86299781

IUPACtert-butyl 4-[4-(3-piperidin-1-ylpropoxy)phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(OCCCN3CCCCC3)cc2)CC1
InChIInChI=1S/C24H38N2O4/c1-24(2,3)30-23(27)26-17-12-22(13-18-26)29-21-10-8-20(9-11-21)28-19-7-16-25-14-5-4-6-15-25/h8-11,22H,4-7,12-19H2,1-3H3
InChIKeyPJDATEGCWYDOTJ-UHFFFAOYSA-N
MW418.58 g/mol
LogP4.72
Rot. Bonds7

About tert-butyl 4-[4-(3-piperidin-1-ylpropoxy)phenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-(3-piperidin-1-ylpropoxy)phenoxy]piperidine-1-carboxylate (PubChem CID 86299781) has the molecular formula C24H38N2O4 and a molecular weight of 418.58 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-piperidin-1-ylpropoxy)phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-piperidin-1-ylpropoxy)phenoxy]piperidine-1-carboxylate
PubChem CID86299781
Molecular FormulaC24H38N2O4
Molecular Weight418.58 g/mol
Exact Mass418.28
IUPAC Nametert-butyl 4-[4-(3-piperidin-1-ylpropoxy)phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(OCCCN3CCCCC3)cc2)CC1
InChIInChI=1S/C24H38N2O4/c1-24(2,3)30-23(27)26-17-12-22(13-18-26)29-21-10-8-20(9-11-21)28-19-7-16-25-14-5-4-6-15-25/h8-11,22H,4-7,12-19H2,1-3H3
InChIKeyPJDATEGCWYDOTJ-UHFFFAOYSA-N
XLogP4.72
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 54.72
H-Bond Donors ≤ 50
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 tert-butyl 4-[4-(3-piperidin-1-ylpropoxy)phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-piperidin-1-ylpropoxy)phenoxy]piperidine-1-carboxylate (CID 86299781) is tert-butyl 4-[4-(3-piperidin-1-ylpropoxy)phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-piperidin-1-ylpropoxy)phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-piperidin-1-ylpropoxy)phenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(OCCCN3CCCCC3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-(3-piperidin-1-ylpropoxy)phenoxy]piperidine-1-carboxylate?
The InChIKey is PJDATEGCWYDOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O4/c1-24(2,3)30-23(27)26-17-12-22(13-18-26)29-21-10-8-20(9-11-21)28-19-7-16-25-14-5-4-6-15-25/h8-11,22H,4-7,12-19H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(3-piperidin-1-ylpropoxy)phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-(3-piperidin-1-ylpropoxy)phenoxy]piperidine-1-carboxylate has a molecular weight of 418.58 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-piperidin-1-ylpropoxy)phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 86299781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).