2-(2-bromo-4-ethylphenoxy)-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]acetamide

C22H26BrN3O3 — CID 26157958

IUPAC2-(2-bromo-4-ethylphenoxy)-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
SMILESCCc1ccc(OCC(=O)Nc2cccc(C(=O)N3CCN(C)CC3)c2)c(Br)c1
InChIInChI=1S/C22H26BrN3O3/c1-3-16-7-8-20(19(23)13-16)29-15-21(27)24-18-6-4-5-17(14-18)22(28)26-11-9-25(2)10-12-26/h4-8,13-14H,3,9-12,15H2,1-2H3,(H,24,27)
InChIKeyKARUCLAOCCNFJG-UHFFFAOYSA-N
MW460.37 g/mol
LogP3.42
Rot. Bonds6

About 2-(2-bromo-4-ethylphenoxy)-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]acetamide

2-(2-bromo-4-ethylphenoxy)-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]acetamide (PubChem CID 26157958) has the molecular formula C22H26BrN3O3 and a molecular weight of 460.37 g/mol. Its IUPAC name is 2-(2-bromo-4-ethylphenoxy)-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-ethylphenoxy)-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
PubChem CID26157958
Molecular FormulaC22H26BrN3O3
Molecular Weight460.37 g/mol
Exact Mass459.12
IUPAC Name2-(2-bromo-4-ethylphenoxy)-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
SMILESCCc1ccc(OCC(=O)Nc2cccc(C(=O)N3CCN(C)CC3)c2)c(Br)c1
InChIInChI=1S/C22H26BrN3O3/c1-3-16-7-8-20(19(23)13-16)29-15-21(27)24-18-6-4-5-17(14-18)22(28)26-11-9-25(2)10-12-26/h4-8,13-14H,3,9-12,15H2,1-2H3,(H,24,27)
InChIKeyKARUCLAOCCNFJG-UHFFFAOYSA-N
XLogP3.42
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]benzoate
CID 19201785
2-(2-bromo-4-ethylphenoxy)-N-(3-bromophenyl)acetamide
CID 19202087
3-bromo-4-ethoxy-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 26158239
2-(2-bromo-4-ethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 99119931
3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]-N-propylbenzamide
CID 17222658
3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]-N-cyclohexylbenzamide
CID 17170552
N-[3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]phenyl]-2-phenoxyacetamide
CID 17231336
N-[3-(azepane-1-carbonyl)phenyl]-2-(4-ethylphenoxy)acetamide
CID 26159338
N-[3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]phenyl]-2-methylpropanamide
CID 17189191
3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide
CID 17221948
N-[3-(4-methylpiperazine-1-carbonyl)phenyl]-2-naphthalen-2-yloxyacetamide
CID 26157869
2-(2-bromo-4-phenylphenoxy)-N-[3-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 28637588

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-ethylphenoxy)-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]acetamide?
The IUPAC name of 2-(2-bromo-4-ethylphenoxy)-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]acetamide (CID 26157958) is 2-(2-bromo-4-ethylphenoxy)-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]acetamide.
What is the SMILES notation for 2-(2-bromo-4-ethylphenoxy)-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]acetamide?
The canonical SMILES for 2-(2-bromo-4-ethylphenoxy)-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]acetamide is CCc1ccc(OCC(=O)Nc2cccc(C(=O)N3CCN(C)CC3)c2)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-ethylphenoxy)-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]acetamide?
The InChIKey is KARUCLAOCCNFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O3/c1-3-16-7-8-20(19(23)13-16)29-15-21(27)24-18-6-4-5-17(14-18)22(28)26-11-9-25(2)10-12-26/h4-8,13-14H,3,9-12,15H2,1-2H3,(H,24,27).
What are the key properties of 2-(2-bromo-4-ethylphenoxy)-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]acetamide?
2-(2-bromo-4-ethylphenoxy)-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]acetamide has a molecular weight of 460.37 g/mol, XLogP of 3.42, 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-[3-(4-methylpiperazine-1-carbonyl)phenyl]acetamide is sourced from PubChem (CID 26157958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).