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

C23H30ClNO4 — CID 23723464

IUPAC[1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidin-4-yl]methanol
SMILESCOc1cc(Cl)c(CN2CCC(CO)(CCOc3ccccc3)CC2)cc1OC
InChIInChI=1S/C23H30ClNO4/c1-27-21-14-18(20(24)15-22(21)28-2)16-25-11-8-23(17-26,9-12-25)10-13-29-19-6-4-3-5-7-19/h3-7,14-15,26H,8-13,16-17H2,1-2H3
InChIKeyVHZBFOWZTRCNFA-UHFFFAOYSA-N
MW419.95 g/mol
LogP4.40
Rot. Bonds9

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

[1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidin-4-yl]methanol (PubChem CID 23723464) has the molecular formula C23H30ClNO4 and a molecular weight of 419.95 g/mol. Its IUPAC name is [1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidin-4-yl]methanol
PubChem CID23723464
Molecular FormulaC23H30ClNO4
Molecular Weight419.95 g/mol
Exact Mass419.19
IUPAC Name[1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidin-4-yl]methanol
SMILESCOc1cc(Cl)c(CN2CCC(CO)(CCOc3ccccc3)CC2)cc1OC
InChIInChI=1S/C23H30ClNO4/c1-27-21-14-18(20(24)15-22(21)28-2)16-25-11-8-23(17-26,9-12-25)10-13-29-19-6-4-3-5-7-19/h3-7,14-15,26H,8-13,16-17H2,1-2H3
InChIKeyVHZBFOWZTRCNFA-UHFFFAOYSA-N
XLogP4.40
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.95
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidin-4-yl]methanol?
The IUPAC name of [1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidin-4-yl]methanol (CID 23723464) is [1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidin-4-yl]methanol.
What is the SMILES notation for [1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidin-4-yl]methanol?
The canonical SMILES for [1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidin-4-yl]methanol is COc1cc(Cl)c(CN2CCC(CO)(CCOc3ccccc3)CC2)cc1OC.
What is the InChIKey of [1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidin-4-yl]methanol?
The InChIKey is VHZBFOWZTRCNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClNO4/c1-27-21-14-18(20(24)15-22(21)28-2)16-25-11-8-23(17-26,9-12-25)10-13-29-19-6-4-3-5-7-19/h3-7,14-15,26H,8-13,16-17H2,1-2H3.
What are the key properties of [1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidin-4-yl]methanol?
[1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidin-4-yl]methanol has a molecular weight of 419.95 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidin-4-yl]methanol is sourced from PubChem (CID 23723464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).