2-(2-bromo-4-ethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide

C21H26BrN3O2 — CID 99119931

IUPAC2-(2-bromo-4-ethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
SMILESCCc1ccc(OCC(=O)Nc2ccc(N3CCN(C)CC3)cc2)c(Br)c1
InChIInChI=1S/C21H26BrN3O2/c1-3-16-4-9-20(19(22)14-16)27-15-21(26)23-17-5-7-18(8-6-17)25-12-10-24(2)11-13-25/h4-9,14H,3,10-13,15H2,1-2H3,(H,23,26)
InChIKeyQMHBYWSIZCOHCR-UHFFFAOYSA-N
MW432.36 g/mol
LogP3.78
Rot. Bonds6

About 2-(2-bromo-4-ethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide

2-(2-bromo-4-ethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide (PubChem CID 99119931) has the molecular formula C21H26BrN3O2 and a molecular weight of 432.36 g/mol. Its IUPAC name is 2-(2-bromo-4-ethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-ethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
PubChem CID99119931
Molecular FormulaC21H26BrN3O2
Molecular Weight432.36 g/mol
Exact Mass431.12
IUPAC Name2-(2-bromo-4-ethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
SMILESCCc1ccc(OCC(=O)Nc2ccc(N3CCN(C)CC3)cc2)c(Br)c1
InChIInChI=1S/C21H26BrN3O2/c1-3-16-4-9-20(19(22)14-16)27-15-21(26)23-17-5-7-18(8-6-17)25-12-10-24(2)11-13-25/h4-9,14H,3,10-13,15H2,1-2H3,(H,23,26)
InChIKeyQMHBYWSIZCOHCR-UHFFFAOYSA-N
XLogP3.78
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 53.78
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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Related Compounds

2-(2-bromo-4-ethylphenoxy)-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
CID 26157958
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromo-4-ethylphenoxy)acetamide
CID 1015110
2-(2-bromo-4-tert-butylphenoxy)-N-(4-piperidin-1-ylphenyl)acetamide
CID 100513139
2-[2-chloro-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-N-(4-ethylphenyl)acetamide
CID 126251330
4-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]-N-propan-2-ylbenzamide
CID 26157525
2-(2-bromo-4-ethylphenoxy)-N-[4-(2-ethoxyethoxy)phenyl]acetamide
CID 17130580
2-(2-fluorophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 7491916
2-[2-chloro-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(4-ethylphenyl)acetamide
CID 126267193
2-(2-bromo-4-ethylphenoxy)-N-(3-bromophenyl)acetamide
CID 19202087
2-(4-bromo-2-chloro-6-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 25333210
cyclohexyl 4-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]benzoate
CID 19201882
2-(2,3-dimethoxyphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 112978484

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-ethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-(2-bromo-4-ethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide (CID 99119931) is 2-(2-bromo-4-ethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-(2-bromo-4-ethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-(2-bromo-4-ethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide is CCc1ccc(OCC(=O)Nc2ccc(N3CCN(C)CC3)cc2)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-ethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is QMHBYWSIZCOHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O2/c1-3-16-4-9-20(19(22)14-16)27-15-21(26)23-17-5-7-18(8-6-17)25-12-10-24(2)11-13-25/h4-9,14H,3,10-13,15H2,1-2H3,(H,23,26).
What are the key properties of 2-(2-bromo-4-ethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
2-(2-bromo-4-ethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 432.36 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-ethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 99119931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).