2-[4-[[(1-benzylpiperidin-4-yl)amino]methyl]-2-bromo-6-ethoxyphenoxy]acetamide;dihydrochloride

C23H32BrCl2N3O3 — CID 17159140

IUPAC2-[4-[[(1-benzylpiperidin-4-yl)amino]methyl]-2-bromo-6-ethoxyphenoxy]acetamide;dihydrochloride
SMILESCCOc1cc(CNC2CCN(Cc3ccccc3)CC2)cc(Br)c1OCC(N)=O.Cl.Cl
InChIInChI=1S/C23H30BrN3O3.2ClH/c1-2-29-21-13-18(12-20(24)23(21)30-16-22(25)28)14-26-19-8-10-27(11-9-19)15-17-6-4-3-5-7-17;;/h3-7,12-13,19,26H,2,8-11,14-16H2,1H3,(H2,25,28);2*1H
InChIKeyGLQAAQHUQHCQEG-UHFFFAOYSA-N
MW549.34 g/mol
LogP4.31
Rot. Bonds10

About 2-[4-[[(1-benzylpiperidin-4-yl)amino]methyl]-2-bromo-6-ethoxyphenoxy]acetamide;dihydrochloride

2-[4-[[(1-benzylpiperidin-4-yl)amino]methyl]-2-bromo-6-ethoxyphenoxy]acetamide;dihydrochloride (PubChem CID 17159140) has the molecular formula C23H32BrCl2N3O3 and a molecular weight of 549.34 g/mol. Its IUPAC name is 2-[4-[[(1-benzylpiperidin-4-yl)amino]methyl]-2-bromo-6-ethoxyphenoxy]acetamide;dihydrochloride.

Molecular Properties

Compound Name2-[4-[[(1-benzylpiperidin-4-yl)amino]methyl]-2-bromo-6-ethoxyphenoxy]acetamide;dihydrochloride
PubChem CID17159140
Molecular FormulaC23H32BrCl2N3O3
Molecular Weight549.34 g/mol
Exact Mass547.10
IUPAC Name2-[4-[[(1-benzylpiperidin-4-yl)amino]methyl]-2-bromo-6-ethoxyphenoxy]acetamide;dihydrochloride
SMILESCCOc1cc(CNC2CCN(Cc3ccccc3)CC2)cc(Br)c1OCC(N)=O.Cl.Cl
InChIInChI=1S/C23H30BrN3O3.2ClH/c1-2-29-21-13-18(12-20(24)23(21)30-16-22(25)28)14-26-19-8-10-27(11-9-19)15-17-6-4-3-5-7-17;;/h3-7,12-13,19,26H,2,8-11,14-16H2,1H3,(H2,25,28);2*1H
InChIKeyGLQAAQHUQHCQEG-UHFFFAOYSA-N
XLogP4.31
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.34
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[(1-benzylpiperidin-4-yl)amino]methyl]-2-bromo-6-ethoxyphenoxy]acetamide;dihydrochloride with MolForge

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Related Compounds

1-benzyl-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]piperidin-4-amine
CID 17159125
2-[2-chloro-4-[(cyclopropylamino)methyl]-6-ethoxyphenoxy]acetamide
CID 4720829
2-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]acetamide
CID 4716458
2-[2-chloro-4-[(cyclooctylamino)methyl]-6-ethoxyphenoxy]acetamide
CID 4721368
2-[4-[(2-adamantylamino)methyl]-2-bromo-6-ethoxyphenoxy]acetamide
CID 4721754
1-benzyl-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride
CID 17159045
1-benzyl-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]piperidin-4-amine;dihydrochloride
CID 17159086
2-[2-bromo-6-ethoxy-4-(propylaminomethyl)phenoxy]acetamide;hydrochloride
CID 17290905
2-[2-bromo-6-ethoxy-4-[(1-phenylbutylamino)methyl]phenoxy]acetamide
CID 17155901
ethyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate
CID 107743418
2-[2-bromo-6-ethoxy-4-[(oxolan-2-ylmethylamino)methyl]phenoxy]acetamide
CID 653263
2-[2-bromo-6-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide;hydrochloride
CID 17333267

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1-benzylpiperidin-4-yl)amino]methyl]-2-bromo-6-ethoxyphenoxy]acetamide;dihydrochloride?
The IUPAC name of 2-[4-[[(1-benzylpiperidin-4-yl)amino]methyl]-2-bromo-6-ethoxyphenoxy]acetamide;dihydrochloride (CID 17159140) is 2-[4-[[(1-benzylpiperidin-4-yl)amino]methyl]-2-bromo-6-ethoxyphenoxy]acetamide;dihydrochloride.
What is the SMILES notation for 2-[4-[[(1-benzylpiperidin-4-yl)amino]methyl]-2-bromo-6-ethoxyphenoxy]acetamide;dihydrochloride?
The canonical SMILES for 2-[4-[[(1-benzylpiperidin-4-yl)amino]methyl]-2-bromo-6-ethoxyphenoxy]acetamide;dihydrochloride is CCOc1cc(CNC2CCN(Cc3ccccc3)CC2)cc(Br)c1OCC(N)=O.Cl.Cl.
What is the InChIKey of 2-[4-[[(1-benzylpiperidin-4-yl)amino]methyl]-2-bromo-6-ethoxyphenoxy]acetamide;dihydrochloride?
The InChIKey is GLQAAQHUQHCQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrN3O3.2ClH/c1-2-29-21-13-18(12-20(24)23(21)30-16-22(25)28)14-26-19-8-10-27(11-9-19)15-17-6-4-3-5-7-17;;/h3-7,12-13,19,26H,2,8-11,14-16H2,1H3,(H2,25,28);2*1H.
What are the key properties of 2-[4-[[(1-benzylpiperidin-4-yl)amino]methyl]-2-bromo-6-ethoxyphenoxy]acetamide;dihydrochloride?
2-[4-[[(1-benzylpiperidin-4-yl)amino]methyl]-2-bromo-6-ethoxyphenoxy]acetamide;dihydrochloride has a molecular weight of 549.34 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1-benzylpiperidin-4-yl)amino]methyl]-2-bromo-6-ethoxyphenoxy]acetamide;dihydrochloride is sourced from PubChem (CID 17159140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).