2-(4-bromophenoxy)-N-[4-(4-butanoylpiperazin-1-yl)phenyl]acetamide

C22H26BrN3O3 — CID 2978202

IUPAC2-(4-bromophenoxy)-N-[4-(4-butanoylpiperazin-1-yl)phenyl]acetamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(Br)cc3)cc2)CC1
InChIInChI=1S/C22H26BrN3O3/c1-2-3-22(28)26-14-12-25(13-15-26)19-8-6-18(7-9-19)24-21(27)16-29-20-10-4-17(23)5-11-20/h4-11H,2-3,12-16H2,1H3,(H,24,27)
InChIKeyFLMWTWBQLPGHIC-UHFFFAOYSA-N
MW460.37 g/mol
LogP3.92
Rot. Bonds7

About 2-(4-bromophenoxy)-N-[4-(4-butanoylpiperazin-1-yl)phenyl]acetamide

2-(4-bromophenoxy)-N-[4-(4-butanoylpiperazin-1-yl)phenyl]acetamide (PubChem CID 2978202) has the molecular formula C22H26BrN3O3 and a molecular weight of 460.37 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[4-(4-butanoylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[4-(4-butanoylpiperazin-1-yl)phenyl]acetamide
PubChem CID2978202
Molecular FormulaC22H26BrN3O3
Molecular Weight460.37 g/mol
Exact Mass459.12
IUPAC Name2-(4-bromophenoxy)-N-[4-(4-butanoylpiperazin-1-yl)phenyl]acetamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(Br)cc3)cc2)CC1
InChIInChI=1S/C22H26BrN3O3/c1-2-3-22(28)26-14-12-25(13-15-26)19-8-6-18(7-9-19)24-21(27)16-29-20-10-4-17(23)5-11-20/h4-11H,2-3,12-16H2,1H3,(H,24,27)
InChIKeyFLMWTWBQLPGHIC-UHFFFAOYSA-N
XLogP3.92
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[4-(4-butanoylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[4-(4-butanoylpiperazin-1-yl)phenyl]acetamide (CID 2978202) is 2-(4-bromophenoxy)-N-[4-(4-butanoylpiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[4-(4-butanoylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[4-(4-butanoylpiperazin-1-yl)phenyl]acetamide is CCCC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(Br)cc3)cc2)CC1.
What is the InChIKey of 2-(4-bromophenoxy)-N-[4-(4-butanoylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is FLMWTWBQLPGHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O3/c1-2-3-22(28)26-14-12-25(13-15-26)19-8-6-18(7-9-19)24-21(27)16-29-20-10-4-17(23)5-11-20/h4-11H,2-3,12-16H2,1H3,(H,24,27).
What are the key properties of 2-(4-bromophenoxy)-N-[4-(4-butanoylpiperazin-1-yl)phenyl]acetamide?
2-(4-bromophenoxy)-N-[4-(4-butanoylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 460.37 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[4-(4-butanoylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 2978202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).