[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate

C28H29Br2NO4 — CID 4270710

IUPAC[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
SMILESCc1cc(Br)c(OCc2ccc(C(=O)OCC(=O)N(Cc3ccccc3)C(C)(C)C)cc2)c(Br)c1
InChIInChI=1S/C28H29Br2NO4/c1-19-14-23(29)26(24(30)15-19)34-17-21-10-12-22(13-11-21)27(33)35-18-25(32)31(28(2,3)4)16-20-8-6-5-7-9-20/h5-15H,16-18H2,1-4H3
InChIKeyRBPKGCVCLCOTDF-UHFFFAOYSA-N
MW603.35 g/mol
LogP7.08
Rot. Bonds8

About [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate

[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate (PubChem CID 4270710) has the molecular formula C28H29Br2NO4 and a molecular weight of 603.35 g/mol. Its IUPAC name is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate.

Molecular Properties

Compound Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
PubChem CID4270710
Molecular FormulaC28H29Br2NO4
Molecular Weight603.35 g/mol
Exact Mass601.05
IUPAC Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
SMILESCc1cc(Br)c(OCc2ccc(C(=O)OCC(=O)N(Cc3ccccc3)C(C)(C)C)cc2)c(Br)c1
InChIInChI=1S/C28H29Br2NO4/c1-19-14-23(29)26(24(30)15-19)34-17-21-10-12-22(13-11-21)27(33)35-18-25(32)31(28(2,3)4)16-20-8-6-5-7-9-20/h5-15H,16-18H2,1-4H3
InChIKeyRBPKGCVCLCOTDF-UHFFFAOYSA-N
XLogP7.08
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.35
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 46660738
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3,5-dinitrobenzoate
CID 53317265
[2-(4-nitrophenyl)-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
CID 2388389
(4-amino-3-cyano-2-oxopent-3-enyl) 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
CID 5007598
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 3951592
(4-nitrophenyl)methyl 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
CID 2383767
4-[2-[benzyl(tert-butyl)amino]-2-oxoethoxy]benzamide
CID 16545469
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2418158
N-benzyl-N-tert-butyl-2-phenoxyacetamide
CID 2927672
ethyl 3-bromo-4-phenylmethoxybenzoate
CID 54793242
N-benzyl-N-tert-butyl-2-(2,4-dimethylphenoxy)acetamide
CID 891434
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
CID 4995377

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate?
The IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate (CID 4270710) is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate.
What is the SMILES notation for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate?
The canonical SMILES for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate is Cc1cc(Br)c(OCc2ccc(C(=O)OCC(=O)N(Cc3ccccc3)C(C)(C)C)cc2)c(Br)c1.
What is the InChIKey of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate?
The InChIKey is RBPKGCVCLCOTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Br2NO4/c1-19-14-23(29)26(24(30)15-19)34-17-21-10-12-22(13-11-21)27(33)35-18-25(32)31(28(2,3)4)16-20-8-6-5-7-9-20/h5-15H,16-18H2,1-4H3.
What are the key properties of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate?
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate has a molecular weight of 603.35 g/mol, XLogP of 7.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate is sourced from PubChem (CID 4270710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).