2-(4-bromo-3,5-dimethylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide

C23H29BrN2O2 — CID 46767841

IUPAC2-(4-bromo-3,5-dimethylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
SMILESCc1cc(OCC(=O)NCc2ccc(CN3CCCCC3)cc2)cc(C)c1Br
InChIInChI=1S/C23H29BrN2O2/c1-17-12-21(13-18(2)23(17)24)28-16-22(27)25-14-19-6-8-20(9-7-19)15-26-10-4-3-5-11-26/h6-9,12-13H,3-5,10-11,14-16H2,1-2H3,(H,25,27)
InChIKeyWGVQUULIEZBWHB-UHFFFAOYSA-N
MW445.40 g/mol
LogP4.75
Rot. Bonds7

About 2-(4-bromo-3,5-dimethylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide

2-(4-bromo-3,5-dimethylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide (PubChem CID 46767841) has the molecular formula C23H29BrN2O2 and a molecular weight of 445.40 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
PubChem CID46767841
Molecular FormulaC23H29BrN2O2
Molecular Weight445.40 g/mol
Exact Mass444.14
IUPAC Name2-(4-bromo-3,5-dimethylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
SMILESCc1cc(OCC(=O)NCc2ccc(CN3CCCCC3)cc2)cc(C)c1Br
InChIInChI=1S/C23H29BrN2O2/c1-17-12-21(13-18(2)23(17)24)28-16-22(27)25-14-19-6-8-20(9-7-19)15-26-10-4-3-5-11-26/h6-9,12-13H,3-5,10-11,14-16H2,1-2H3,(H,25,27)
InChIKeyWGVQUULIEZBWHB-UHFFFAOYSA-N
XLogP4.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 38743222
2-(4-chlorophenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 8544780
2-(4-bromo-3,5-dimethylphenoxy)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
CID 99971728
2-(4-bromo-2-chlorophenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767851
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(methylamino)acetamide
CID 120704106
2-(4-chloro-3-methylphenoxy)-N-[4-(piperidin-1-ylmethyl)phenyl]acetamide
CID 2197171
2-(4-bromo-3,5-dimethylphenoxy)-N-[(2,5-diethylphenyl)methyl]acetamide
CID 100539021
2-(3,5-dimethylphenoxy)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 925596
2-(3,5-dimethylphenoxy)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 9142680
N-[(4-methoxyphenyl)methyl]-2-[4-oxo-6-(piperidin-1-ylmethyl)pyran-3-yl]oxyacetamide
CID 51044682
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 60602273
(2S)-2-(3,4-dimethylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 94015557

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(4-bromo-3,5-dimethylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide (CID 46767841) is 2-(4-bromo-3,5-dimethylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(4-bromo-3,5-dimethylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide is Cc1cc(OCC(=O)NCc2ccc(CN3CCCCC3)cc2)cc(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide?
The InChIKey is WGVQUULIEZBWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O2/c1-17-12-21(13-18(2)23(17)24)28-16-22(27)25-14-19-6-8-20(9-7-19)15-26-10-4-3-5-11-26/h6-9,12-13H,3-5,10-11,14-16H2,1-2H3,(H,25,27).
What are the key properties of 2-(4-bromo-3,5-dimethylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide?
2-(4-bromo-3,5-dimethylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide has a molecular weight of 445.40 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 46767841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).