4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-[1-(2-methoxyethyl)piperidin-4-yl]ethyl]piperidine

C23H37BrN2O2 — CID 23029159

IUPAC4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-[1-(2-methoxyethyl)piperidin-4-yl]ethyl]piperidine
SMILESCOCCN1CCC(CCN2CCC(Cc3cc(OC)ccc3Br)CC2)CC1
InChIInChI=1S/C23H37BrN2O2/c1-27-16-15-26-11-6-19(7-12-26)5-10-25-13-8-20(9-14-25)17-21-18-22(28-2)3-4-23(21)24/h3-4,18-20H,5-17H2,1-2H3
InChIKeySJCILIXPBIYOLH-UHFFFAOYSA-N
MW453.47 g/mol
LogP4.46
Rot. Bonds9

About 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-[1-(2-methoxyethyl)piperidin-4-yl]ethyl]piperidine

4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-[1-(2-methoxyethyl)piperidin-4-yl]ethyl]piperidine (PubChem CID 23029159) has the molecular formula C23H37BrN2O2 and a molecular weight of 453.47 g/mol. Its IUPAC name is 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-[1-(2-methoxyethyl)piperidin-4-yl]ethyl]piperidine.

Molecular Properties

Compound Name4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-[1-(2-methoxyethyl)piperidin-4-yl]ethyl]piperidine
PubChem CID23029159
Molecular FormulaC23H37BrN2O2
Molecular Weight453.47 g/mol
Exact Mass452.20
IUPAC Name4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-[1-(2-methoxyethyl)piperidin-4-yl]ethyl]piperidine
SMILESCOCCN1CCC(CCN2CCC(Cc3cc(OC)ccc3Br)CC2)CC1
InChIInChI=1S/C23H37BrN2O2/c1-27-16-15-26-11-6-19(7-12-26)5-10-25-13-8-20(9-14-25)17-21-18-22(28-2)3-4-23(21)24/h3-4,18-20H,5-17H2,1-2H3
InChIKeySJCILIXPBIYOLH-UHFFFAOYSA-N
XLogP4.46
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanol
CID 23029899
1-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 23029903
N-[4-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]cyclohexyl]-N-(2-methoxyethyl)acetamide
CID 23029208
4-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]-N,N-diethylcyclohexan-1-amine
CID 23029221
N-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]pyrrolidine-1-sulfonamide
CID 23029105
2-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-2,3-dihydro-1H-indole
CID 23029450
4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N,N-diethylcyclohexan-1-amine
CID 23028954
4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]-1-[2-(4-methoxycyclohexyl)ethyl]piperidine
CID 23029026
4-[(2-bromo-5-methoxyphenyl)methyl]-1-[3-[4-(sulfamoylamino)cyclohexyl]propyl]piperidine
CID 23029213
4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-N-(2-methoxyethyl)cyclohexan-1-amine
CID 23029453
methyl 3-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxylate
CID 23029502
N-[4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]propanamide
CID 23029894

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-[1-(2-methoxyethyl)piperidin-4-yl]ethyl]piperidine?
The IUPAC name of 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-[1-(2-methoxyethyl)piperidin-4-yl]ethyl]piperidine (CID 23029159) is 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-[1-(2-methoxyethyl)piperidin-4-yl]ethyl]piperidine.
What is the SMILES notation for 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-[1-(2-methoxyethyl)piperidin-4-yl]ethyl]piperidine?
The canonical SMILES for 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-[1-(2-methoxyethyl)piperidin-4-yl]ethyl]piperidine is COCCN1CCC(CCN2CCC(Cc3cc(OC)ccc3Br)CC2)CC1.
What is the InChIKey of 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-[1-(2-methoxyethyl)piperidin-4-yl]ethyl]piperidine?
The InChIKey is SJCILIXPBIYOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37BrN2O2/c1-27-16-15-26-11-6-19(7-12-26)5-10-25-13-8-20(9-14-25)17-21-18-22(28-2)3-4-23(21)24/h3-4,18-20H,5-17H2,1-2H3.
What are the key properties of 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-[1-(2-methoxyethyl)piperidin-4-yl]ethyl]piperidine?
4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-[1-(2-methoxyethyl)piperidin-4-yl]ethyl]piperidine has a molecular weight of 453.47 g/mol, XLogP of 4.46, 9 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-[1-(2-methoxyethyl)piperidin-4-yl]ethyl]piperidine is sourced from PubChem (CID 23029159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).