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

C24H40ClNO2 — CID 110531882

IUPAC3-[(2-chloro-4-nonoxyphenyl)methyl]-1-propylpiperidin-4-ol
SMILESCCCCCCCCCOc1ccc(CC2CN(CCC)CCC2O)c(Cl)c1
InChIInChI=1S/C24H40ClNO2/c1-3-5-6-7-8-9-10-16-28-22-12-11-20(23(25)18-22)17-21-19-26(14-4-2)15-13-24(21)27/h11-12,18,21,24,27H,3-10,13-17,19H2,1-2H3
InChIKeySCUICCQGJOYREF-UHFFFAOYSA-N
MW410.04 g/mol
LogP6.10
Rot. Bonds13

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

3-[(2-chloro-4-nonoxyphenyl)methyl]-1-propylpiperidin-4-ol (PubChem CID 110531882) has the molecular formula C24H40ClNO2 and a molecular weight of 410.04 g/mol. Its IUPAC name is 3-[(2-chloro-4-nonoxyphenyl)methyl]-1-propylpiperidin-4-ol.

Molecular Properties

Compound Name3-[(2-chloro-4-nonoxyphenyl)methyl]-1-propylpiperidin-4-ol
PubChem CID110531882
Molecular FormulaC24H40ClNO2
Molecular Weight410.04 g/mol
Exact Mass409.27
IUPAC Name3-[(2-chloro-4-nonoxyphenyl)methyl]-1-propylpiperidin-4-ol
SMILESCCCCCCCCCOc1ccc(CC2CN(CCC)CCC2O)c(Cl)c1
InChIInChI=1S/C24H40ClNO2/c1-3-5-6-7-8-9-10-16-28-22-12-11-20(23(25)18-22)17-21-19-26(14-4-2)15-13-24(21)27/h11-12,18,21,24,27H,3-10,13-17,19H2,1-2H3
InChIKeySCUICCQGJOYREF-UHFFFAOYSA-N
XLogP6.10
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.04
LogP ≤ 56.10
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

1-benzyl-3-[(2-chloro-4-nonoxyphenyl)methyl]piperidin-4-ol
CID 110529722
3-[(2,4-diethoxyphenyl)methyl]-1-propylpiperidin-4-ol
CID 110537539
3-[(3-chloro-4-ethoxyphenyl)methyl]-1-propylpiperidin-4-ol
CID 110538030
3-[(3,4-dichlorophenyl)methyl]-1-propylpiperidin-4-ol
CID 110538491
3-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-propylpiperidin-4-ol
CID 110534149
3-[(2,4-diethoxyphenyl)methyl]-1-ethylpiperidin-4-ol
CID 110538254
1-propyl-3-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-ol
CID 110537453
3-ethyl-1-heptylpiperidin-4-ol
CID 114510902
2-[(4-hydroxy-1-propylpiperidin-3-yl)methyl]benzoic acid
CID 110539552
3-[(2-heptoxyphenyl)methyl]-1-methylpiperidin-4-ol
CID 110537623
1-benzyl-3-[(2,4-dichlorophenyl)methyl]piperidin-4-ol
CID 110535833
4-(4-butoxyphenyl)-1-propylpiperidine
CID 57387305

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-nonoxyphenyl)methyl]-1-propylpiperidin-4-ol?
The IUPAC name of 3-[(2-chloro-4-nonoxyphenyl)methyl]-1-propylpiperidin-4-ol (CID 110531882) is 3-[(2-chloro-4-nonoxyphenyl)methyl]-1-propylpiperidin-4-ol.
What is the SMILES notation for 3-[(2-chloro-4-nonoxyphenyl)methyl]-1-propylpiperidin-4-ol?
The canonical SMILES for 3-[(2-chloro-4-nonoxyphenyl)methyl]-1-propylpiperidin-4-ol is CCCCCCCCCOc1ccc(CC2CN(CCC)CCC2O)c(Cl)c1.
What is the InChIKey of 3-[(2-chloro-4-nonoxyphenyl)methyl]-1-propylpiperidin-4-ol?
The InChIKey is SCUICCQGJOYREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40ClNO2/c1-3-5-6-7-8-9-10-16-28-22-12-11-20(23(25)18-22)17-21-19-26(14-4-2)15-13-24(21)27/h11-12,18,21,24,27H,3-10,13-17,19H2,1-2H3.
What are the key properties of 3-[(2-chloro-4-nonoxyphenyl)methyl]-1-propylpiperidin-4-ol?
3-[(2-chloro-4-nonoxyphenyl)methyl]-1-propylpiperidin-4-ol has a molecular weight of 410.04 g/mol, XLogP of 6.10, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-nonoxyphenyl)methyl]-1-propylpiperidin-4-ol is sourced from PubChem (CID 110531882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).