ethyl 1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidine-4-carboxylate

C23H36N2O3 — CID 90656429

IUPACethyl 1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
InChIInChI=1S/C23H36N2O3/c1-2-27-23(26)21-11-16-25(17-12-21)19-20-7-9-22(10-8-20)28-18-6-15-24-13-4-3-5-14-24/h7-10,21H,2-6,11-19H2,1H3
InChIKeyNHDREUSFAZYGFO-UHFFFAOYSA-N
MW388.55 g/mol
LogP3.72
Rot. Bonds9

About ethyl 1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidine-4-carboxylate

ethyl 1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidine-4-carboxylate (PubChem CID 90656429) has the molecular formula C23H36N2O3 and a molecular weight of 388.55 g/mol. Its IUPAC name is ethyl 1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidine-4-carboxylate
PubChem CID90656429
Molecular FormulaC23H36N2O3
Molecular Weight388.55 g/mol
Exact Mass388.27
IUPAC Nameethyl 1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
InChIInChI=1S/C23H36N2O3/c1-2-27-23(26)21-11-16-25(17-12-21)19-20-7-9-22(10-8-20)28-18-6-15-24-13-4-3-5-14-24/h7-10,21H,2-6,11-19H2,1H3
InChIKeyNHDREUSFAZYGFO-UHFFFAOYSA-N
XLogP3.72
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 53.72
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 ethyl 1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidine-4-carboxylate (CID 90656429) is ethyl 1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1.
What is the InChIKey of ethyl 1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidine-4-carboxylate?
The InChIKey is NHDREUSFAZYGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O3/c1-2-27-23(26)21-11-16-25(17-12-21)19-20-7-9-22(10-8-20)28-18-6-15-24-13-4-3-5-14-24/h7-10,21H,2-6,11-19H2,1H3.
What are the key properties of ethyl 1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidine-4-carboxylate?
ethyl 1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidine-4-carboxylate has a molecular weight of 388.55 g/mol, XLogP of 3.72, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 90656429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).