3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine

C34H37NO4 — CID 14444606

IUPAC3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
SMILESc1ccc(COCC2NCC(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)cc1
InChIInChI=1S/C34H37NO4/c1-5-13-27(14-6-1)22-36-26-31-33(38-24-29-17-9-3-10-18-29)34(39-25-30-19-11-4-12-20-30)32(21-35-31)37-23-28-15-7-2-8-16-28/h1-20,31-35H,21-26H2
InChIKeyHHIIDKLQTCPFQA-UHFFFAOYSA-N
MW523.67 g/mol
LogP5.93
Rot. Bonds13

About 3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine

3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine (PubChem CID 14444606) has the molecular formula C34H37NO4 and a molecular weight of 523.67 g/mol. Its IUPAC name is 3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine.

Molecular Properties

Compound Name3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
PubChem CID14444606
Molecular FormulaC34H37NO4
Molecular Weight523.67 g/mol
Exact Mass523.27
IUPAC Name3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
SMILESc1ccc(COCC2NCC(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)cc1
InChIInChI=1S/C34H37NO4/c1-5-13-27(14-6-1)22-36-26-31-33(38-24-29-17-9-3-10-18-29)34(39-25-30-19-11-4-12-20-30)32(21-35-31)37-23-28-15-7-2-8-16-28/h1-20,31-35H,21-26H2
InChIKeyHHIIDKLQTCPFQA-UHFFFAOYSA-N
XLogP5.93
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.67
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine?
The IUPAC name of 3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine (CID 14444606) is 3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine.
What is the SMILES notation for 3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine?
The canonical SMILES for 3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine is c1ccc(COCC2NCC(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)cc1.
What is the InChIKey of 3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine?
The InChIKey is HHIIDKLQTCPFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NO4/c1-5-13-27(14-6-1)22-36-26-31-33(38-24-29-17-9-3-10-18-29)34(39-25-30-19-11-4-12-20-30)32(21-35-31)37-23-28-15-7-2-8-16-28/h1-20,31-35H,21-26H2.
What are the key properties of 3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine?
3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine has a molecular weight of 523.67 g/mol, XLogP of 5.93, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine is sourced from PubChem (CID 14444606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).