cyclohexyl 4-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]benzoate

C23H26BrNO4 — CID 19201882

IUPACcyclohexyl 4-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]benzoate
SMILESCCc1ccc(OCC(=O)Nc2ccc(C(=O)OC3CCCCC3)cc2)c(Br)c1
InChIInChI=1S/C23H26BrNO4/c1-2-16-8-13-21(20(24)14-16)28-15-22(26)25-18-11-9-17(10-12-18)23(27)29-19-6-4-3-5-7-19/h8-14,19H,2-7,15H2,1H3,(H,25,26)
InChIKeyIGVDNHKBUZOTIL-UHFFFAOYSA-N
MW460.37 g/mol
LogP5.52
Rot. Bonds7

About cyclohexyl 4-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]benzoate

cyclohexyl 4-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]benzoate (PubChem CID 19201882) has the molecular formula C23H26BrNO4 and a molecular weight of 460.37 g/mol. Its IUPAC name is cyclohexyl 4-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Namecyclohexyl 4-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]benzoate
PubChem CID19201882
Molecular FormulaC23H26BrNO4
Molecular Weight460.37 g/mol
Exact Mass459.10
IUPAC Namecyclohexyl 4-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]benzoate
SMILESCCc1ccc(OCC(=O)Nc2ccc(C(=O)OC3CCCCC3)cc2)c(Br)c1
InChIInChI=1S/C23H26BrNO4/c1-2-16-8-13-21(20(24)14-16)28-15-22(26)25-18-11-9-17(10-12-18)23(27)29-19-6-4-3-5-7-19/h8-14,19H,2-7,15H2,1H3,(H,25,26)
InChIKeyIGVDNHKBUZOTIL-UHFFFAOYSA-N
XLogP5.52
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.37
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]-N-propan-2-ylbenzamide
CID 26157525
2-(2-bromo-4-ethylphenoxy)-N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]acetamide
CID 40965378
3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]-N-cyclohexylbenzamide
CID 17170552
cyclohexyl 4-[[2-(4-methoxyphenoxy)acetyl]amino]benzoate
CID 17128736
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromo-4-ethylphenoxy)acetamide
CID 1015110
2-(2-bromo-4-ethylphenoxy)-N-[4-(2-ethoxyethoxy)phenyl]acetamide
CID 17130580
cyclohexyl 4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 2788654
2-(2-bromo-4-ethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 99119931
2-(2-bromo-4-ethylphenoxy)-N-(3-bromophenyl)acetamide
CID 19202087
cyclohexyl 4-[(2-aminoacetyl)amino]benzoate
CID 110459441
ethyl 4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzoate
CID 2627574
N-[3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]phenyl]-2-phenoxyacetamide
CID 17231336

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]benzoate?
The IUPAC name of cyclohexyl 4-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]benzoate (CID 19201882) is cyclohexyl 4-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]benzoate.
What is the SMILES notation for cyclohexyl 4-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]benzoate?
The canonical SMILES for cyclohexyl 4-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]benzoate is CCc1ccc(OCC(=O)Nc2ccc(C(=O)OC3CCCCC3)cc2)c(Br)c1.
What is the InChIKey of cyclohexyl 4-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]benzoate?
The InChIKey is IGVDNHKBUZOTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrNO4/c1-2-16-8-13-21(20(24)14-16)28-15-22(26)25-18-11-9-17(10-12-18)23(27)29-19-6-4-3-5-7-19/h8-14,19H,2-7,15H2,1H3,(H,25,26).
What are the key properties of cyclohexyl 4-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]benzoate?
cyclohexyl 4-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]benzoate has a molecular weight of 460.37 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 19201882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).