1-benzyl-3-[(2-chloro-4-nonoxyphenyl)methyl]piperidin-4-ol

C28H40ClNO2 — CID 110529722

IUPAC1-benzyl-3-[(2-chloro-4-nonoxyphenyl)methyl]piperidin-4-ol
SMILESCCCCCCCCCOc1ccc(CC2CN(Cc3ccccc3)CCC2O)c(Cl)c1
InChIInChI=1S/C28H40ClNO2/c1-2-3-4-5-6-7-11-18-32-26-15-14-24(27(29)20-26)19-25-22-30(17-16-28(25)31)21-23-12-9-8-10-13-23/h8-10,12-15,20,25,28,31H,2-7,11,16-19,21-22H2,1H3
InChIKeyQPVAKOWEDXSWJN-UHFFFAOYSA-N
MW458.09 g/mol
LogP6.89
Rot. Bonds13

About 1-benzyl-3-[(2-chloro-4-nonoxyphenyl)methyl]piperidin-4-ol

1-benzyl-3-[(2-chloro-4-nonoxyphenyl)methyl]piperidin-4-ol (PubChem CID 110529722) has the molecular formula C28H40ClNO2 and a molecular weight of 458.09 g/mol. Its IUPAC name is 1-benzyl-3-[(2-chloro-4-nonoxyphenyl)methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-benzyl-3-[(2-chloro-4-nonoxyphenyl)methyl]piperidin-4-ol
PubChem CID110529722
Molecular FormulaC28H40ClNO2
Molecular Weight458.09 g/mol
Exact Mass457.27
IUPAC Name1-benzyl-3-[(2-chloro-4-nonoxyphenyl)methyl]piperidin-4-ol
SMILESCCCCCCCCCOc1ccc(CC2CN(Cc3ccccc3)CCC2O)c(Cl)c1
InChIInChI=1S/C28H40ClNO2/c1-2-3-4-5-6-7-11-18-32-26-15-14-24(27(29)20-26)19-25-22-30(17-16-28(25)31)21-23-12-9-8-10-13-23/h8-10,12-15,20,25,28,31H,2-7,11,16-19,21-22H2,1H3
InChIKeyQPVAKOWEDXSWJN-UHFFFAOYSA-N
XLogP6.89
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.09
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(2-chloro-4-nonoxyphenyl)methyl]-1-propylpiperidin-4-ol
CID 110531882
1-benzyl-3-[(2,4-dichlorophenyl)methyl]piperidin-4-ol
CID 110535833
1-benzyl-3-ethylpiperidin-4-ol
CID 23003710
1-benzyl-3-[(3,5-dichloro-2,4-dimethoxyphenyl)methyl]piperidin-4-ol
CID 110531863
1-benzyl-3-propylpiperidin-4-ol
CID 23003650
1-benzyl-3-[(4-ethylphenyl)methyl]piperidin-4-ol
CID 110538160
1-benzyl-3-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methyl]piperidin-4-ol
CID 110531194
1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4544564
3-[(2-heptoxyphenyl)methyl]-1-methylpiperidin-4-ol
CID 110537623
3-[(2,4-diethoxyphenyl)methyl]-1-propylpiperidin-4-ol
CID 110537539
1-benzyl-3-(hydroxymethyl)piperidin-4-ol;methanol
CID 158581006
1-benzyl-3-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]piperidin-4-ol
CID 110533457

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(2-chloro-4-nonoxyphenyl)methyl]piperidin-4-ol?
The IUPAC name of 1-benzyl-3-[(2-chloro-4-nonoxyphenyl)methyl]piperidin-4-ol (CID 110529722) is 1-benzyl-3-[(2-chloro-4-nonoxyphenyl)methyl]piperidin-4-ol.
What is the SMILES notation for 1-benzyl-3-[(2-chloro-4-nonoxyphenyl)methyl]piperidin-4-ol?
The canonical SMILES for 1-benzyl-3-[(2-chloro-4-nonoxyphenyl)methyl]piperidin-4-ol is CCCCCCCCCOc1ccc(CC2CN(Cc3ccccc3)CCC2O)c(Cl)c1.
What is the InChIKey of 1-benzyl-3-[(2-chloro-4-nonoxyphenyl)methyl]piperidin-4-ol?
The InChIKey is QPVAKOWEDXSWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40ClNO2/c1-2-3-4-5-6-7-11-18-32-26-15-14-24(27(29)20-26)19-25-22-30(17-16-28(25)31)21-23-12-9-8-10-13-23/h8-10,12-15,20,25,28,31H,2-7,11,16-19,21-22H2,1H3.
What are the key properties of 1-benzyl-3-[(2-chloro-4-nonoxyphenyl)methyl]piperidin-4-ol?
1-benzyl-3-[(2-chloro-4-nonoxyphenyl)methyl]piperidin-4-ol has a molecular weight of 458.09 g/mol, XLogP of 6.89, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(2-chloro-4-nonoxyphenyl)methyl]piperidin-4-ol is sourced from PubChem (CID 110529722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).