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

C42H52N2O2 — CID 134318280

IUPAC1-[[3-methyl-4-[[2-methyl-3-[2-methyl-3-[[2-methyl-4-(piperidin-1-ylmethyl)phenoxy]methyl]phenyl]phenyl]methoxy]phenyl]methyl]piperidine
SMILESCc1cc(CN2CCCCC2)ccc1OCc1cccc(-c2cccc(COc3ccc(CN4CCCCC4)cc3C)c2C)c1C
InChIInChI=1S/C42H52N2O2/c1-31-25-35(27-43-21-7-5-8-22-43)17-19-41(31)45-29-37-13-11-15-39(33(37)3)40-16-12-14-38(34(40)4)30-46-42-20-18-36(26-32(42)2)28-44-23-9-6-10-24-44/h11-20,25-26H,5-10,21-24,27-30H2,1-4H3
InChIKeyCGJMAYBPFCWCKF-UHFFFAOYSA-N
MW616.89 g/mol
LogP9.72
Rot. Bonds11

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

1-[[3-methyl-4-[[2-methyl-3-[2-methyl-3-[[2-methyl-4-(piperidin-1-ylmethyl)phenoxy]methyl]phenyl]phenyl]methoxy]phenyl]methyl]piperidine (PubChem CID 134318280) has the molecular formula C42H52N2O2 and a molecular weight of 616.89 g/mol. Its IUPAC name is 1-[[3-methyl-4-[[2-methyl-3-[2-methyl-3-[[2-methyl-4-(piperidin-1-ylmethyl)phenoxy]methyl]phenyl]phenyl]methoxy]phenyl]methyl]piperidine.

Molecular Properties

Compound Name1-[[3-methyl-4-[[2-methyl-3-[2-methyl-3-[[2-methyl-4-(piperidin-1-ylmethyl)phenoxy]methyl]phenyl]phenyl]methoxy]phenyl]methyl]piperidine
PubChem CID134318280
Molecular FormulaC42H52N2O2
Molecular Weight616.89 g/mol
Exact Mass616.40
IUPAC Name1-[[3-methyl-4-[[2-methyl-3-[2-methyl-3-[[2-methyl-4-(piperidin-1-ylmethyl)phenoxy]methyl]phenyl]phenyl]methoxy]phenyl]methyl]piperidine
SMILESCc1cc(CN2CCCCC2)ccc1OCc1cccc(-c2cccc(COc3ccc(CN4CCCCC4)cc3C)c2C)c1C
InChIInChI=1S/C42H52N2O2/c1-31-25-35(27-43-21-7-5-8-22-43)17-19-41(31)45-29-37-13-11-15-39(33(37)3)40-16-12-14-38(34(40)4)30-46-42-20-18-36(26-32(42)2)28-44-23-9-6-10-24-44/h11-20,25-26H,5-10,21-24,27-30H2,1-4H3
InChIKeyCGJMAYBPFCWCKF-UHFFFAOYSA-N
XLogP9.72
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.89
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[3-bromo-4-[[2-methyl-3-[2-methyl-3-[[4-(piperidin-1-ylmethyl)phenoxy]methyl]phenyl]phenyl]methoxy]phenyl]methyl]piperidine
CID 134313085
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
(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
(2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 121460090
1-[(3,4-dimethylphenyl)methyl]piperidine;ethane
CID 176955142
1-[[3-[(2,6-dimethylphenoxy)methyl]phenyl]methyl]piperidine
CID 23276093
(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
(2S)-1-[[3-hydroxy-4-[[3-[3-[[2-hydroxy-4-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 134313127
1-[(3,4,5-trimethylphenyl)methyl]piperidine
CID 91162015
3-[[7-[(2-methyl-3-phenylphenyl)methoxy]-4-(piperidin-1-ylmethyl)-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzamide
CID 139498352
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

Frequently Asked Questions

What is the IUPAC name of 1-[[3-methyl-4-[[2-methyl-3-[2-methyl-3-[[2-methyl-4-(piperidin-1-ylmethyl)phenoxy]methyl]phenyl]phenyl]methoxy]phenyl]methyl]piperidine?
The IUPAC name of 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) is 1-[[3-methyl-4-[[2-methyl-3-[2-methyl-3-[[2-methyl-4-(piperidin-1-ylmethyl)phenoxy]methyl]phenyl]phenyl]methoxy]phenyl]methyl]piperidine.
What is the SMILES notation for 1-[[3-methyl-4-[[2-methyl-3-[2-methyl-3-[[2-methyl-4-(piperidin-1-ylmethyl)phenoxy]methyl]phenyl]phenyl]methoxy]phenyl]methyl]piperidine?
The canonical SMILES for 1-[[3-methyl-4-[[2-methyl-3-[2-methyl-3-[[2-methyl-4-(piperidin-1-ylmethyl)phenoxy]methyl]phenyl]phenyl]methoxy]phenyl]methyl]piperidine is Cc1cc(CN2CCCCC2)ccc1OCc1cccc(-c2cccc(COc3ccc(CN4CCCCC4)cc3C)c2C)c1C.
What is the InChIKey of 1-[[3-methyl-4-[[2-methyl-3-[2-methyl-3-[[2-methyl-4-(piperidin-1-ylmethyl)phenoxy]methyl]phenyl]phenyl]methoxy]phenyl]methyl]piperidine?
The InChIKey is CGJMAYBPFCWCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N2O2/c1-31-25-35(27-43-21-7-5-8-22-43)17-19-41(31)45-29-37-13-11-15-39(33(37)3)40-16-12-14-38(34(40)4)30-46-42-20-18-36(26-32(42)2)28-44-23-9-6-10-24-44/h11-20,25-26H,5-10,21-24,27-30H2,1-4H3.
What are the key properties of 1-[[3-methyl-4-[[2-methyl-3-[2-methyl-3-[[2-methyl-4-(piperidin-1-ylmethyl)phenoxy]methyl]phenyl]phenyl]methoxy]phenyl]methyl]piperidine?
1-[[3-methyl-4-[[2-methyl-3-[2-methyl-3-[[2-methyl-4-(piperidin-1-ylmethyl)phenoxy]methyl]phenyl]phenyl]methoxy]phenyl]methyl]piperidine has a molecular weight of 616.89 g/mol, XLogP of 9.72, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-methyl-4-[[2-methyl-3-[2-methyl-3-[[2-methyl-4-(piperidin-1-ylmethyl)phenoxy]methyl]phenyl]phenyl]methoxy]phenyl]methyl]piperidine is sourced from PubChem (CID 134318280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).