2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide

C23H27BrN4O3 — CID 55762616

IUPAC2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide
SMILESCCOc1cc(C#N)cc(Br)c1OCC(=O)Nc1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C23H27BrN4O3/c1-3-30-21-13-18(14-25)12-20(24)23(21)31-16-22(29)26-19-6-4-17(5-7-19)15-28-10-8-27(2)9-11-28/h4-7,12-13H,3,8-11,15-16H2,1-2H3,(H,26,29)
InChIKeyYLEKIRGWLITBFC-UHFFFAOYSA-N
MW487.40 g/mol
LogP3.48
Rot. Bonds8

About 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide

2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide (PubChem CID 55762616) has the molecular formula C23H27BrN4O3 and a molecular weight of 487.40 g/mol. Its IUPAC name is 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide
PubChem CID55762616
Molecular FormulaC23H27BrN4O3
Molecular Weight487.40 g/mol
Exact Mass486.13
IUPAC Name2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide
SMILESCCOc1cc(C#N)cc(Br)c1OCC(=O)Nc1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C23H27BrN4O3/c1-3-30-21-13-18(14-25)12-20(24)23(21)31-16-22(29)26-19-6-4-17(5-7-19)15-28-10-8-27(2)9-11-28/h4-7,12-13H,3,8-11,15-16H2,1-2H3,(H,26,29)
InChIKeyYLEKIRGWLITBFC-UHFFFAOYSA-N
XLogP3.48
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.40
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(4-methylphenyl)acetamide
CID 7706813
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(4-propan-2-ylphenyl)acetamide
CID 7706808
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(3-cyanophenyl)acetamide
CID 38468772
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide
CID 112822089
N-(1-benzylpiperidin-3-yl)-2-(2-bromo-4-cyano-6-ethoxyphenoxy)acetamide
CID 55682966
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2,4,6-trimethylphenyl)acetamide
CID 7706828
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-propan-2-ylacetamide
CID 39877203
2-(4-cyano-2-ethoxyphenoxy)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 46417263
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2,4,6-trimethyl-3-pyridinyl)acetamide
CID 78870008
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[(3-bromophenyl)methyl]acetamide
CID 55670276
2-(2-ethoxyphenoxy)-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 108754559
2-(3-methylphenoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide
CID 108743731

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide?
The IUPAC name of 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide (CID 55762616) is 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide.
What is the SMILES notation for 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide?
The canonical SMILES for 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide is CCOc1cc(C#N)cc(Br)c1OCC(=O)Nc1ccc(CN2CCN(C)CC2)cc1.
What is the InChIKey of 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide?
The InChIKey is YLEKIRGWLITBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN4O3/c1-3-30-21-13-18(14-25)12-20(24)23(21)31-16-22(29)26-19-6-4-17(5-7-19)15-28-10-8-27(2)9-11-28/h4-7,12-13H,3,8-11,15-16H2,1-2H3,(H,26,29).
What are the key properties of 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide?
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide has a molecular weight of 487.40 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 55762616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).