1-benzyl-3-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methyl]piperidin-4-ol

C23H29Cl2NO2 — CID 110531194

IUPAC1-benzyl-3-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methyl]piperidin-4-ol
SMILESCC(C)COc1c(Cl)cc(CC2CN(Cc3ccccc3)CCC2O)cc1Cl
InChIInChI=1S/C23H29Cl2NO2/c1-16(2)15-28-23-20(24)11-18(12-21(23)25)10-19-14-26(9-8-22(19)27)13-17-6-4-3-5-7-17/h3-7,11-12,16,19,22,27H,8-10,13-15H2,1-2H3
InChIKeyNBWNTHZJITZQLR-UHFFFAOYSA-N
MW422.40 g/mol
LogP5.45
Rot. Bonds7

About 1-benzyl-3-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methyl]piperidin-4-ol

1-benzyl-3-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methyl]piperidin-4-ol (PubChem CID 110531194) has the molecular formula C23H29Cl2NO2 and a molecular weight of 422.40 g/mol. Its IUPAC name is 1-benzyl-3-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-benzyl-3-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methyl]piperidin-4-ol
PubChem CID110531194
Molecular FormulaC23H29Cl2NO2
Molecular Weight422.40 g/mol
Exact Mass421.16
IUPAC Name1-benzyl-3-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methyl]piperidin-4-ol
SMILESCC(C)COc1c(Cl)cc(CC2CN(Cc3ccccc3)CCC2O)cc1Cl
InChIInChI=1S/C23H29Cl2NO2/c1-16(2)15-28-23-20(24)11-18(12-21(23)25)10-19-14-26(9-8-22(19)27)13-17-6-4-3-5-7-17/h3-7,11-12,16,19,22,27H,8-10,13-15H2,1-2H3
InChIKeyNBWNTHZJITZQLR-UHFFFAOYSA-N
XLogP5.45
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.40
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-3-[(3,5-dichloro-2,4-dimethoxyphenyl)methyl]piperidin-4-ol
CID 110531863
1-benzyl-3-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]piperidin-4-ol
CID 110533457
1-benzyl-3-[(4-ethylphenyl)methyl]piperidin-4-ol
CID 110538160
1-benzyl-3-[(2,4-dichlorophenyl)methyl]piperidin-4-ol
CID 110535833
1-benzyl-3-ethylpiperidin-4-ol
CID 23003710
1-benzyl-3-(hydroxymethyl)piperidin-4-ol;methanol
CID 158581006
1-benzyl-3-[(2-chloro-4-nonoxyphenyl)methyl]piperidin-4-ol
CID 110529722
1-benzyl-3-propylpiperidin-4-ol
CID 23003650
1-benzyl-3-(2-methylpropoxy)pyrrolidine
CID 67473333
1-benzyl-3-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 110535914
1-benzyl-3-propan-2-ylpiperidin-4-ol
CID 23003711
3-[(3-chlorophenyl)methyl]-1-ethylpiperidin-4-ol
CID 110540158

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methyl]piperidin-4-ol?
The IUPAC name of 1-benzyl-3-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methyl]piperidin-4-ol (CID 110531194) is 1-benzyl-3-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methyl]piperidin-4-ol.
What is the SMILES notation for 1-benzyl-3-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methyl]piperidin-4-ol?
The canonical SMILES for 1-benzyl-3-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methyl]piperidin-4-ol is CC(C)COc1c(Cl)cc(CC2CN(Cc3ccccc3)CCC2O)cc1Cl.
What is the InChIKey of 1-benzyl-3-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methyl]piperidin-4-ol?
The InChIKey is NBWNTHZJITZQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl2NO2/c1-16(2)15-28-23-20(24)11-18(12-21(23)25)10-19-14-26(9-8-22(19)27)13-17-6-4-3-5-7-17/h3-7,11-12,16,19,22,27H,8-10,13-15H2,1-2H3.
What are the key properties of 1-benzyl-3-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methyl]piperidin-4-ol?
1-benzyl-3-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methyl]piperidin-4-ol has a molecular weight of 422.40 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methyl]piperidin-4-ol is sourced from PubChem (CID 110531194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).