2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide

C23H28BrN3O3 — CID 39761846

IUPAC2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(C(=O)CCOc2cccc(Br)c2)CC1
InChIInChI=1S/C23H28BrN3O3/c1-17-5-3-6-18(2)23(17)25-21(28)16-26-10-12-27(13-11-26)22(29)9-14-30-20-8-4-7-19(24)15-20/h3-8,15H,9-14,16H2,1-2H3,(H,25,28)
InChIKeyIGYACYFMSIUUPZ-UHFFFAOYSA-N
MW474.40 g/mol
LogP3.62
Rot. Bonds7

About 2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide

2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 39761846) has the molecular formula C23H28BrN3O3 and a molecular weight of 474.40 g/mol. Its IUPAC name is 2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID39761846
Molecular FormulaC23H28BrN3O3
Molecular Weight474.40 g/mol
Exact Mass473.13
IUPAC Name2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(C(=O)CCOc2cccc(Br)c2)CC1
InChIInChI=1S/C23H28BrN3O3/c1-17-5-3-6-18(2)23(17)25-21(28)16-26-10-12-27(13-11-26)22(29)9-14-30-20-8-4-7-19(24)15-20/h3-8,15H,9-14,16H2,1-2H3,(H,25,28)
InChIKeyIGYACYFMSIUUPZ-UHFFFAOYSA-N
XLogP3.62
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 33267493
2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide
CID 86923266
2-[4-[4-(3-bromophenoxy)butanoyl]piperazin-1-yl]-N-propylacetamide
CID 134014552
3-(3-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 60629350
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 7951883
4-(3-bromophenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one
CID 112760030
2-[4-[4-(4-chloro-2-methylphenoxy)butanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 27850757
2-[4-[2-(4-bromophenyl)sulfanylacetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 24670764
3-(3-bromophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 26865839
2-[4-(5-bromopyridine-3-carbonyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 17499455
N-(2,6-dimethylphenyl)-2-[4-(3-oxo-3-piperazin-1-ylpropyl)piperazin-1-yl]acetamide
CID 120982303
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 4-butoxybenzoate
CID 55476248

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide (CID 39761846) is 2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CCOc2cccc(Br)c2)CC1.
What is the InChIKey of 2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is IGYACYFMSIUUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O3/c1-17-5-3-6-18(2)23(17)25-21(28)16-26-10-12-27(13-11-26)22(29)9-14-30-20-8-4-7-19(24)15-20/h3-8,15H,9-14,16H2,1-2H3,(H,25,28).
What are the key properties of 2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 474.40 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 39761846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).