[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-bromo-4,5-diethoxyphenyl)acetate

C21H29BrN2O5 — CID 55481846

IUPAC[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-bromo-4,5-diethoxyphenyl)acetate
SMILESCCOc1cc(Br)c(CC(=O)OC(C)C(=O)NC(C)(C#N)C(C)C)cc1OCC
InChIInChI=1S/C21H29BrN2O5/c1-7-27-17-9-15(16(22)11-18(17)28-8-2)10-19(25)29-14(5)20(26)24-21(6,12-23)13(3)4/h9,11,13-14H,7-8,10H2,1-6H3,(H,24,26)
InChIKeyYOEQPIAFFZPOOL-UHFFFAOYSA-N
MW469.38 g/mol
LogP3.78
Rot. Bonds10

About [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-bromo-4,5-diethoxyphenyl)acetate

[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-bromo-4,5-diethoxyphenyl)acetate (PubChem CID 55481846) has the molecular formula C21H29BrN2O5 and a molecular weight of 469.38 g/mol. Its IUPAC name is [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-bromo-4,5-diethoxyphenyl)acetate.

Molecular Properties

Compound Name[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-bromo-4,5-diethoxyphenyl)acetate
PubChem CID55481846
Molecular FormulaC21H29BrN2O5
Molecular Weight469.38 g/mol
Exact Mass468.13
IUPAC Name[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-bromo-4,5-diethoxyphenyl)acetate
SMILESCCOc1cc(Br)c(CC(=O)OC(C)C(=O)NC(C)(C#N)C(C)C)cc1OCC
InChIInChI=1S/C21H29BrN2O5/c1-7-27-17-9-15(16(22)11-18(17)28-8-2)10-19(25)29-14(5)20(26)24-21(6,12-23)13(3)4/h9,11,13-14H,7-8,10H2,1-6H3,(H,24,26)
InChIKeyYOEQPIAFFZPOOL-UHFFFAOYSA-N
XLogP3.78
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(2-bromo-4,5-diethoxyphenyl)acetate
CID 55424858
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate
CID 18287176
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 46790063
[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 42016238
[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate
CID 30031185
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 46795186
[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8525628
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(2-bromo-4,5-dimethoxyphenyl)acetate
CID 43032148
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 46791507
2-methylprop-2-enyl 2-(2-bromo-4,5-diethoxyphenyl)acetate
CID 55476277
2-(2-bromo-4,5-diethoxyphenyl)-N-[2-(tert-butylamino)-2-oxoethyl]acetamide
CID 41276979
N-(2-amino-2-methylpropyl)-2-(2-bromo-4,5-diethoxyphenyl)acetamide
CID 119626386

Frequently Asked Questions

What is the IUPAC name of [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-bromo-4,5-diethoxyphenyl)acetate?
The IUPAC name of [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-bromo-4,5-diethoxyphenyl)acetate (CID 55481846) is [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-bromo-4,5-diethoxyphenyl)acetate.
What is the SMILES notation for [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-bromo-4,5-diethoxyphenyl)acetate?
The canonical SMILES for [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-bromo-4,5-diethoxyphenyl)acetate is CCOc1cc(Br)c(CC(=O)OC(C)C(=O)NC(C)(C#N)C(C)C)cc1OCC.
What is the InChIKey of [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-bromo-4,5-diethoxyphenyl)acetate?
The InChIKey is YOEQPIAFFZPOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN2O5/c1-7-27-17-9-15(16(22)11-18(17)28-8-2)10-19(25)29-14(5)20(26)24-21(6,12-23)13(3)4/h9,11,13-14H,7-8,10H2,1-6H3,(H,24,26).
What are the key properties of [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-bromo-4,5-diethoxyphenyl)acetate?
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-bromo-4,5-diethoxyphenyl)acetate has a molecular weight of 469.38 g/mol, XLogP of 3.78, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-bromo-4,5-diethoxyphenyl)acetate is sourced from PubChem (CID 55481846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).