[3-benzyl-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl]methanol

C22H28ClNO3 — CID 23723805

IUPAC[3-benzyl-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl]methanol
SMILESCOc1cc(Cl)c(CN2CCCC(CO)(Cc3ccccc3)C2)cc1OC
InChIInChI=1S/C22H28ClNO3/c1-26-20-11-18(19(23)12-21(20)27-2)14-24-10-6-9-22(15-24,16-25)13-17-7-4-3-5-8-17/h3-5,7-8,11-12,25H,6,9-10,13-16H2,1-2H3
InChIKeyHKARJZCBZDESBG-UHFFFAOYSA-N
MW389.92 g/mol
LogP4.17
Rot. Bonds7

About [3-benzyl-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl]methanol

[3-benzyl-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl]methanol (PubChem CID 23723805) has the molecular formula C22H28ClNO3 and a molecular weight of 389.92 g/mol. Its IUPAC name is [3-benzyl-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[3-benzyl-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl]methanol
PubChem CID23723805
Molecular FormulaC22H28ClNO3
Molecular Weight389.92 g/mol
Exact Mass389.18
IUPAC Name[3-benzyl-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl]methanol
SMILESCOc1cc(Cl)c(CN2CCCC(CO)(Cc3ccccc3)C2)cc1OC
InChIInChI=1S/C22H28ClNO3/c1-26-20-11-18(19(23)12-21(20)27-2)14-24-10-6-9-22(15-24,16-25)13-17-7-4-3-5-8-17/h3-5,7-8,11-12,25H,6,9-10,13-16H2,1-2H3
InChIKeyHKARJZCBZDESBG-UHFFFAOYSA-N
XLogP4.17
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.92
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-benzyl-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl]methanol?
The IUPAC name of [3-benzyl-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl]methanol (CID 23723805) is [3-benzyl-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl]methanol.
What is the SMILES notation for [3-benzyl-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl]methanol?
The canonical SMILES for [3-benzyl-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl]methanol is COc1cc(Cl)c(CN2CCCC(CO)(Cc3ccccc3)C2)cc1OC.
What is the InChIKey of [3-benzyl-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl]methanol?
The InChIKey is HKARJZCBZDESBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClNO3/c1-26-20-11-18(19(23)12-21(20)27-2)14-24-10-6-9-22(15-24,16-25)13-17-7-4-3-5-8-17/h3-5,7-8,11-12,25H,6,9-10,13-16H2,1-2H3.
What are the key properties of [3-benzyl-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl]methanol?
[3-benzyl-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl]methanol has a molecular weight of 389.92 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzyl-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl]methanol is sourced from PubChem (CID 23723805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).