2-(hydroxymethyl)-1-[5-[(1R)-1-(4-phenylphenyl)ethoxy]pentyl]piperidin-4-ol

C25H35NO3 — CID 166785881

IUPAC2-(hydroxymethyl)-1-[5-[(1R)-1-(4-phenylphenyl)ethoxy]pentyl]piperidin-4-ol
SMILESC[C@@H](OCCCCCN1CCC(O)CC1CO)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H35NO3/c1-20(21-10-12-23(13-11-21)22-8-4-2-5-9-22)29-17-7-3-6-15-26-16-14-25(28)18-24(26)19-27/h2,4-5,8-13,20,24-25,27-28H,3,6-7,14-19H2,1H3/t20-,24?,25?/m1/s1
InChIKeyXGABVGTWECDVSI-NWSMCOELSA-N
MW397.56 g/mol
LogP4.42
Rot. Bonds10

About 2-(hydroxymethyl)-1-[5-[(1R)-1-(4-phenylphenyl)ethoxy]pentyl]piperidin-4-ol

2-(hydroxymethyl)-1-[5-[(1R)-1-(4-phenylphenyl)ethoxy]pentyl]piperidin-4-ol (PubChem CID 166785881) has the molecular formula C25H35NO3 and a molecular weight of 397.56 g/mol. Its IUPAC name is 2-(hydroxymethyl)-1-[5-[(1R)-1-(4-phenylphenyl)ethoxy]pentyl]piperidin-4-ol.

Molecular Properties

Compound Name2-(hydroxymethyl)-1-[5-[(1R)-1-(4-phenylphenyl)ethoxy]pentyl]piperidin-4-ol
PubChem CID166785881
Molecular FormulaC25H35NO3
Molecular Weight397.56 g/mol
Exact Mass397.26
IUPAC Name2-(hydroxymethyl)-1-[5-[(1R)-1-(4-phenylphenyl)ethoxy]pentyl]piperidin-4-ol
SMILESC[C@@H](OCCCCCN1CCC(O)CC1CO)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H35NO3/c1-20(21-10-12-23(13-11-21)22-8-4-2-5-9-22)29-17-7-3-6-15-26-16-14-25(28)18-24(26)19-27/h2,4-5,8-13,20,24-25,27-28H,3,6-7,14-19H2,1H3/t20-,24?,25?/m1/s1
InChIKeyXGABVGTWECDVSI-NWSMCOELSA-N
XLogP4.42
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 54.42
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 2-(hydroxymethyl)-1-[5-[(1R)-1-(4-phenylphenyl)ethoxy]pentyl]piperidin-4-ol?
The IUPAC name of 2-(hydroxymethyl)-1-[5-[(1R)-1-(4-phenylphenyl)ethoxy]pentyl]piperidin-4-ol (CID 166785881) is 2-(hydroxymethyl)-1-[5-[(1R)-1-(4-phenylphenyl)ethoxy]pentyl]piperidin-4-ol.
What is the SMILES notation for 2-(hydroxymethyl)-1-[5-[(1R)-1-(4-phenylphenyl)ethoxy]pentyl]piperidin-4-ol?
The canonical SMILES for 2-(hydroxymethyl)-1-[5-[(1R)-1-(4-phenylphenyl)ethoxy]pentyl]piperidin-4-ol is C[C@@H](OCCCCCN1CCC(O)CC1CO)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-(hydroxymethyl)-1-[5-[(1R)-1-(4-phenylphenyl)ethoxy]pentyl]piperidin-4-ol?
The InChIKey is XGABVGTWECDVSI-NWSMCOELSA-N. The full InChI is InChI=1S/C25H35NO3/c1-20(21-10-12-23(13-11-21)22-8-4-2-5-9-22)29-17-7-3-6-15-26-16-14-25(28)18-24(26)19-27/h2,4-5,8-13,20,24-25,27-28H,3,6-7,14-19H2,1H3/t20-,24?,25?/m1/s1.
What are the key properties of 2-(hydroxymethyl)-1-[5-[(1R)-1-(4-phenylphenyl)ethoxy]pentyl]piperidin-4-ol?
2-(hydroxymethyl)-1-[5-[(1R)-1-(4-phenylphenyl)ethoxy]pentyl]piperidin-4-ol has a molecular weight of 397.56 g/mol, XLogP of 4.42, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-1-[5-[(1R)-1-(4-phenylphenyl)ethoxy]pentyl]piperidin-4-ol is sourced from PubChem (CID 166785881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).