3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-3-ol

C25H35ClN2O3 — CID 155992351

IUPAC3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-3-ol
SMILESCc1cc(OCC2(O)CCCN(Cc3ccc(OCCN(C)C)cc3)C2)cc(C)c1Cl
InChIInChI=1S/C25H35ClN2O3/c1-19-14-23(15-20(2)24(19)26)31-18-25(29)10-5-11-28(17-25)16-21-6-8-22(9-7-21)30-13-12-27(3)4/h6-9,14-15,29H,5,10-13,16-18H2,1-4H3
InChIKeyBDXQHEPTXZDPGL-UHFFFAOYSA-N
MW447.02 g/mol
LogP4.30
Rot. Bonds9

About 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-3-ol

3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-3-ol (PubChem CID 155992351) has the molecular formula C25H35ClN2O3 and a molecular weight of 447.02 g/mol. Its IUPAC name is 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-3-ol.

Molecular Properties

Compound Name3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-3-ol
PubChem CID155992351
Molecular FormulaC25H35ClN2O3
Molecular Weight447.02 g/mol
Exact Mass446.23
IUPAC Name3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-3-ol
SMILESCc1cc(OCC2(O)CCCN(Cc3ccc(OCCN(C)C)cc3)C2)cc(C)c1Cl
InChIInChI=1S/C25H35ClN2O3/c1-19-14-23(15-20(2)24(19)26)31-18-25(29)10-5-11-28(17-25)16-21-6-8-22(9-7-21)30-13-12-27(3)4/h6-9,14-15,29H,5,10-13,16-18H2,1-4H3
InChIKeyBDXQHEPTXZDPGL-UHFFFAOYSA-N
XLogP4.30
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.02
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-3-ol?
The IUPAC name of 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-3-ol (CID 155992351) is 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-3-ol.
What is the SMILES notation for 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-3-ol?
The canonical SMILES for 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-3-ol is Cc1cc(OCC2(O)CCCN(Cc3ccc(OCCN(C)C)cc3)C2)cc(C)c1Cl.
What is the InChIKey of 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-3-ol?
The InChIKey is BDXQHEPTXZDPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN2O3/c1-19-14-23(15-20(2)24(19)26)31-18-25(29)10-5-11-28(17-25)16-21-6-8-22(9-7-21)30-13-12-27(3)4/h6-9,14-15,29H,5,10-13,16-18H2,1-4H3.
What are the key properties of 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-3-ol?
3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-3-ol has a molecular weight of 447.02 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-3-ol is sourced from PubChem (CID 155992351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).