[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate

C21H22BrNO6 — CID 55327209

IUPAC[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
SMILESCOc1cc(C(C)=O)ccc1OCC(=O)OCC(=O)NC(C)c1ccc(Br)cc1
InChIInChI=1S/C21H22BrNO6/c1-13(15-4-7-17(22)8-5-15)23-20(25)11-29-21(26)12-28-18-9-6-16(14(2)24)10-19(18)27-3/h4-10,13H,11-12H2,1-3H3,(H,23,25)
InChIKeyQASCENHCVQPKDQ-UHFFFAOYSA-N
MW464.31 g/mol
LogP3.46
Rot. Bonds9

About [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate

[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate (PubChem CID 55327209) has the molecular formula C21H22BrNO6 and a molecular weight of 464.31 g/mol. Its IUPAC name is [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate.

Molecular Properties

Compound Name[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
PubChem CID55327209
Molecular FormulaC21H22BrNO6
Molecular Weight464.31 g/mol
Exact Mass463.06
IUPAC Name[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
SMILESCOc1cc(C(C)=O)ccc1OCC(=O)OCC(=O)NC(C)c1ccc(Br)cc1
InChIInChI=1S/C21H22BrNO6/c1-13(15-4-7-17(22)8-5-15)23-20(25)11-29-21(26)12-28-18-9-6-16(14(2)24)10-19(18)27-3/h4-10,13H,11-12H2,1-3H3,(H,23,25)
InChIKeyQASCENHCVQPKDQ-UHFFFAOYSA-N
XLogP3.46
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.31
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 43026289
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 7902728
2-(4-acetyl-2-methoxyphenoxy)-N-[(1R)-1-phenylethyl]acetamide
CID 7732618
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate
CID 7814007
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 8526164
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-[1-(4-bromophenyl)ethyl]acetamide
CID 24544679
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 8526103
N-[1-(4-bromophenyl)ethyl]-3,4-dimethoxybenzamide
CID 43874047
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907752
2-(4-acetyl-2-methoxyphenoxy)-N-[1-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]acetamide
CID 55746116
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 9272330
[2-[[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 98364701

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate?
The IUPAC name of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate (CID 55327209) is [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate.
What is the SMILES notation for [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate?
The canonical SMILES for [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate is COc1cc(C(C)=O)ccc1OCC(=O)OCC(=O)NC(C)c1ccc(Br)cc1.
What is the InChIKey of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate?
The InChIKey is QASCENHCVQPKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO6/c1-13(15-4-7-17(22)8-5-15)23-20(25)11-29-21(26)12-28-18-9-6-16(14(2)24)10-19(18)27-3/h4-10,13H,11-12H2,1-3H3,(H,23,25).
What are the key properties of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate?
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate has a molecular weight of 464.31 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate is sourced from PubChem (CID 55327209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).