1-(4-benzhydrylpiperazin-1-yl)-2-(2-bromo-4-butan-2-ylphenoxy)ethanone

C29H33BrN2O2 — CID 17189574

IUPAC1-(4-benzhydrylpiperazin-1-yl)-2-(2-bromo-4-butan-2-ylphenoxy)ethanone
SMILESCCC(C)c1ccc(OCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(Br)c1
InChIInChI=1S/C29H33BrN2O2/c1-3-22(2)25-14-15-27(26(30)20-25)34-21-28(33)31-16-18-32(19-17-31)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,22,29H,3,16-19,21H2,1-2H3
InChIKeyPHAAPYAUOWVYDX-UHFFFAOYSA-N
MW521.50 g/mol
LogP6.28
Rot. Bonds8

About 1-(4-benzhydrylpiperazin-1-yl)-2-(2-bromo-4-butan-2-ylphenoxy)ethanone

1-(4-benzhydrylpiperazin-1-yl)-2-(2-bromo-4-butan-2-ylphenoxy)ethanone (PubChem CID 17189574) has the molecular formula C29H33BrN2O2 and a molecular weight of 521.50 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-2-(2-bromo-4-butan-2-ylphenoxy)ethanone.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-2-(2-bromo-4-butan-2-ylphenoxy)ethanone
PubChem CID17189574
Molecular FormulaC29H33BrN2O2
Molecular Weight521.50 g/mol
Exact Mass520.17
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-2-(2-bromo-4-butan-2-ylphenoxy)ethanone
SMILESCCC(C)c1ccc(OCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(Br)c1
InChIInChI=1S/C29H33BrN2O2/c1-3-22(2)25-14-15-27(26(30)20-25)34-21-28(33)31-16-18-32(19-17-31)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,22,29H,3,16-19,21H2,1-2H3
InChIKeyPHAAPYAUOWVYDX-UHFFFAOYSA-N
XLogP6.28
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.50
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-benzhydrylpiperazin-1-yl)-2-(2-bromo-4-butan-2-ylphenoxy)ethanone with MolForge

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-2-(2,4-dimethylphenoxy)ethanone
CID 4945472
1-(4-benzhydrylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone
CID 4945471
1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloro-2-methylphenoxy)ethanone
CID 4186443
4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 126386981
1-(4-benzhydrylpiperazin-1-yl)-2-(4-bromophenoxy)ethanone;hydrochloride
CID 2893953
2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]benzamide
CID 38859014
(2-bromo-4-butan-2-ylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 17187839
N'-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]benzohydrazide
CID 17189717
1-(4-benzhydrylpiperazin-1-yl)-2-(4-methylphenoxy)ethanone
CID 2893693
N-benzyl-N-[2-[benzyl-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]ethyl]-2-(2-bromo-4-butan-2-ylphenoxy)acetamide
CID 17190037
2-(2,4-dibromophenoxy)-1-[4-[2-(2,4-dibromophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5163017
1-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 1390511

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-(2-bromo-4-butan-2-ylphenoxy)ethanone?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-(2-bromo-4-butan-2-ylphenoxy)ethanone (CID 17189574) is 1-(4-benzhydrylpiperazin-1-yl)-2-(2-bromo-4-butan-2-ylphenoxy)ethanone.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-2-(2-bromo-4-butan-2-ylphenoxy)ethanone?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-2-(2-bromo-4-butan-2-ylphenoxy)ethanone is CCC(C)c1ccc(OCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(Br)c1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-2-(2-bromo-4-butan-2-ylphenoxy)ethanone?
The InChIKey is PHAAPYAUOWVYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrN2O2/c1-3-22(2)25-14-15-27(26(30)20-25)34-21-28(33)31-16-18-32(19-17-31)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,22,29H,3,16-19,21H2,1-2H3.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-2-(2-bromo-4-butan-2-ylphenoxy)ethanone?
1-(4-benzhydrylpiperazin-1-yl)-2-(2-bromo-4-butan-2-ylphenoxy)ethanone has a molecular weight of 521.50 g/mol, XLogP of 6.28, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-2-(2-bromo-4-butan-2-ylphenoxy)ethanone is sourced from PubChem (CID 17189574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).