1-[[3-bromo-4-[[2-methyl-3-[2-methyl-3-[[4-(piperidin-1-ylmethyl)phenoxy]methyl]phenyl]phenyl]methoxy]phenyl]methyl]piperidine

C40H47BrN2O2 — CID 134313085

IUPAC1-[[3-bromo-4-[[2-methyl-3-[2-methyl-3-[[4-(piperidin-1-ylmethyl)phenoxy]methyl]phenyl]phenyl]methoxy]phenyl]methyl]piperidine
SMILESCc1c(COc2ccc(CN3CCCCC3)cc2)cccc1-c1cccc(COc2ccc(CN3CCCCC3)cc2Br)c1C
InChIInChI=1S/C40H47BrN2O2/c1-30-34(28-44-36-18-15-32(16-19-36)26-42-21-5-3-6-22-42)11-9-13-37(30)38-14-10-12-35(31(38)2)29-45-40-20-17-33(25-39(40)41)27-43-23-7-4-8-24-43/h9-20,25H,3-8,21-24,26-29H2,1-2H3
InChIKeyZWKCQWKWGBPTRE-UHFFFAOYSA-N
MW667.73 g/mol
LogP9.86
Rot. Bonds11

About 1-[[3-bromo-4-[[2-methyl-3-[2-methyl-3-[[4-(piperidin-1-ylmethyl)phenoxy]methyl]phenyl]phenyl]methoxy]phenyl]methyl]piperidine

1-[[3-bromo-4-[[2-methyl-3-[2-methyl-3-[[4-(piperidin-1-ylmethyl)phenoxy]methyl]phenyl]phenyl]methoxy]phenyl]methyl]piperidine (PubChem CID 134313085) has the molecular formula C40H47BrN2O2 and a molecular weight of 667.73 g/mol. Its IUPAC name is 1-[[3-bromo-4-[[2-methyl-3-[2-methyl-3-[[4-(piperidin-1-ylmethyl)phenoxy]methyl]phenyl]phenyl]methoxy]phenyl]methyl]piperidine.

Molecular Properties

Compound Name1-[[3-bromo-4-[[2-methyl-3-[2-methyl-3-[[4-(piperidin-1-ylmethyl)phenoxy]methyl]phenyl]phenyl]methoxy]phenyl]methyl]piperidine
PubChem CID134313085
Molecular FormulaC40H47BrN2O2
Molecular Weight667.73 g/mol
Exact Mass666.28
IUPAC Name1-[[3-bromo-4-[[2-methyl-3-[2-methyl-3-[[4-(piperidin-1-ylmethyl)phenoxy]methyl]phenyl]phenyl]methoxy]phenyl]methyl]piperidine
SMILESCc1c(COc2ccc(CN3CCCCC3)cc2)cccc1-c1cccc(COc2ccc(CN3CCCCC3)cc2Br)c1C
InChIInChI=1S/C40H47BrN2O2/c1-30-34(28-44-36-18-15-32(16-19-36)26-42-21-5-3-6-22-42)11-9-13-37(30)38-14-10-12-35(31(38)2)29-45-40-20-17-33(25-39(40)41)27-43-23-7-4-8-24-43/h9-20,25H,3-8,21-24,26-29H2,1-2H3
InChIKeyZWKCQWKWGBPTRE-UHFFFAOYSA-N
XLogP9.86
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.73
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[3-methyl-4-[[2-methyl-3-[2-methyl-3-[[2-methyl-4-(piperidin-1-ylmethyl)phenoxy]methyl]phenyl]phenyl]methoxy]phenyl]methyl]piperidine
CID 134318280
1-[[3-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine;formic acid
CID 144804078
1-[[4-[[2-chloro-3-[2-chloro-3-[[2-(difluoromethyl)-4-(piperidin-1-ylmethyl)phenoxy]methyl]phenyl]phenyl]methoxy]-3-(difluoromethyl)phenyl]methyl]piperidine
CID 134313482
2-[[3-bromo-4-[[3-[3-[[2-bromo-4-[(oxaloamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-oxoacetic acid
CID 134305061
(2R)-2-methyl-1-[[4-[[2-methyl-3-[2-methyl-3-[[4-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-methylsulfanylphenoxy]methyl]phenyl]phenyl]methoxy]-3-methylsulfanylphenyl]methyl]piperidine
CID 134313057
5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile;formaldehyde;formic acid
CID 142298860
1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine
CID 1067931
3-[(2-bromo-4-methoxyphenoxy)methyl]-2-methylaniline
CID 104706661
1-[[4-bromo-3-(methoxymethyl)phenyl]methyl]pyrrolidine
CID 170918995
4-[(E)-4-[3-[3-[[2-chloro-5-methyl-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]but-3-enyl]-1,4-thiazinane 1-oxide
CID 146438079
1-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropiperidine
CID 63389605
(2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypiperidin-1-yl]methyl]-2-cyanophenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-cyanophenyl]methyl]piperidine-2-carboxylic acid
CID 134305021

Frequently Asked Questions

What is the IUPAC name of 1-[[3-bromo-4-[[2-methyl-3-[2-methyl-3-[[4-(piperidin-1-ylmethyl)phenoxy]methyl]phenyl]phenyl]methoxy]phenyl]methyl]piperidine?
The IUPAC name of 1-[[3-bromo-4-[[2-methyl-3-[2-methyl-3-[[4-(piperidin-1-ylmethyl)phenoxy]methyl]phenyl]phenyl]methoxy]phenyl]methyl]piperidine (CID 134313085) is 1-[[3-bromo-4-[[2-methyl-3-[2-methyl-3-[[4-(piperidin-1-ylmethyl)phenoxy]methyl]phenyl]phenyl]methoxy]phenyl]methyl]piperidine.
What is the SMILES notation for 1-[[3-bromo-4-[[2-methyl-3-[2-methyl-3-[[4-(piperidin-1-ylmethyl)phenoxy]methyl]phenyl]phenyl]methoxy]phenyl]methyl]piperidine?
The canonical SMILES for 1-[[3-bromo-4-[[2-methyl-3-[2-methyl-3-[[4-(piperidin-1-ylmethyl)phenoxy]methyl]phenyl]phenyl]methoxy]phenyl]methyl]piperidine is Cc1c(COc2ccc(CN3CCCCC3)cc2)cccc1-c1cccc(COc2ccc(CN3CCCCC3)cc2Br)c1C.
What is the InChIKey of 1-[[3-bromo-4-[[2-methyl-3-[2-methyl-3-[[4-(piperidin-1-ylmethyl)phenoxy]methyl]phenyl]phenyl]methoxy]phenyl]methyl]piperidine?
The InChIKey is ZWKCQWKWGBPTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47BrN2O2/c1-30-34(28-44-36-18-15-32(16-19-36)26-42-21-5-3-6-22-42)11-9-13-37(30)38-14-10-12-35(31(38)2)29-45-40-20-17-33(25-39(40)41)27-43-23-7-4-8-24-43/h9-20,25H,3-8,21-24,26-29H2,1-2H3.
What are the key properties of 1-[[3-bromo-4-[[2-methyl-3-[2-methyl-3-[[4-(piperidin-1-ylmethyl)phenoxy]methyl]phenyl]phenyl]methoxy]phenyl]methyl]piperidine?
1-[[3-bromo-4-[[2-methyl-3-[2-methyl-3-[[4-(piperidin-1-ylmethyl)phenoxy]methyl]phenyl]phenyl]methoxy]phenyl]methyl]piperidine has a molecular weight of 667.73 g/mol, XLogP of 9.86, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-bromo-4-[[2-methyl-3-[2-methyl-3-[[4-(piperidin-1-ylmethyl)phenoxy]methyl]phenyl]phenyl]methoxy]phenyl]methyl]piperidine is sourced from PubChem (CID 134313085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).