[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate

C19H20BrNO4 — CID 7951883

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate
SMILESCc1cccc(C)c1NC(=O)COC(=O)CCOc1cccc(Br)c1
InChIInChI=1S/C19H20BrNO4/c1-13-5-3-6-14(2)19(13)21-17(22)12-25-18(23)9-10-24-16-8-4-7-15(20)11-16/h3-8,11H,9-10,12H2,1-2H3,(H,21,22)
InChIKeySHTVSHWHTBZNLN-UHFFFAOYSA-N
MW406.28 g/mol
LogP4.02
Rot. Bonds7

About [2-(2,6-dimethylanilino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate

[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate (PubChem CID 7951883) has the molecular formula C19H20BrNO4 and a molecular weight of 406.28 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate
PubChem CID7951883
Molecular FormulaC19H20BrNO4
Molecular Weight406.28 g/mol
Exact Mass405.06
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate
SMILESCc1cccc(C)c1NC(=O)COC(=O)CCOc1cccc(Br)c1
InChIInChI=1S/C19H20BrNO4/c1-13-5-3-6-14(2)19(13)21-17(22)12-25-18(23)9-10-24-16-8-4-7-15(20)11-16/h3-8,11H,9-10,12H2,1-2H3,(H,21,22)
InChIKeySHTVSHWHTBZNLN-UHFFFAOYSA-N
XLogP4.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841558
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 8887137
[2-(carbamoylamino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 7880305
[2-(3-methylanilino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate
CID 7212127
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 7880268
2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 39761846
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 7880265
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 7880299
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-phenoxybutanoate
CID 7186295
N-(1-amino-2-methylpropan-2-yl)-3-(3-bromophenoxy)propanamide
CID 119522531
ethyl 2-[3-(3-bromophenoxy)propanoylamino]acetate
CID 54921404
4-(3-bromophenoxy)-N-(2-methylphenyl)butanamide
CID 2086539

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate (CID 7951883) is [2-(2,6-dimethylanilino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate is Cc1cccc(C)c1NC(=O)COC(=O)CCOc1cccc(Br)c1.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate?
The InChIKey is SHTVSHWHTBZNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO4/c1-13-5-3-6-14(2)19(13)21-17(22)12-25-18(23)9-10-24-16-8-4-7-15(20)11-16/h3-8,11H,9-10,12H2,1-2H3,(H,21,22).
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate?
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate has a molecular weight of 406.28 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate is sourced from PubChem (CID 7951883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).