4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine

C23H30BrNO3 — CID 134150839

IUPAC4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine
SMILESCOc1ccc(Br)c(CC2CCN(CCc3ccc(OC)c(OC)c3)CC2)c1
InChIInChI=1S/C23H30BrNO3/c1-26-20-5-6-21(24)19(16-20)14-18-9-12-25(13-10-18)11-8-17-4-7-22(27-2)23(15-17)28-3/h4-7,15-16,18H,8-14H2,1-3H3
InChIKeyNFHCKKZNGNFTBJ-UHFFFAOYSA-N
MW448.40 g/mol
LogP4.97
Rot. Bonds8

About 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine

4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine (PubChem CID 134150839) has the molecular formula C23H30BrNO3 and a molecular weight of 448.40 g/mol. Its IUPAC name is 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine.

Molecular Properties

Compound Name4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine
PubChem CID134150839
Molecular FormulaC23H30BrNO3
Molecular Weight448.40 g/mol
Exact Mass447.14
IUPAC Name4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine
SMILESCOc1ccc(Br)c(CC2CCN(CCc3ccc(OC)c(OC)c3)CC2)c1
InChIInChI=1S/C23H30BrNO3/c1-26-20-5-6-21(24)19(16-20)14-18-9-12-25(13-10-18)11-8-17-4-7-22(27-2)23(15-17)28-3/h4-7,15-16,18H,8-14H2,1-3H3
InChIKeyNFHCKKZNGNFTBJ-UHFFFAOYSA-N
XLogP4.97
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine?
The IUPAC name of 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine (CID 134150839) is 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine.
What is the SMILES notation for 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine?
The canonical SMILES for 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine is COc1ccc(Br)c(CC2CCN(CCc3ccc(OC)c(OC)c3)CC2)c1.
What is the InChIKey of 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine?
The InChIKey is NFHCKKZNGNFTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrNO3/c1-26-20-5-6-21(24)19(16-20)14-18-9-12-25(13-10-18)11-8-17-4-7-22(27-2)23(15-17)28-3/h4-7,15-16,18H,8-14H2,1-3H3.
What are the key properties of 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine?
4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine has a molecular weight of 448.40 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine is sourced from PubChem (CID 134150839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).