ethyl 4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoate

C23H29BrN2O5 — CID 1017341

IUPACethyl 4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2cc(Br)c(OCC(=O)NC(C)(C)C)c(OC)c2)cc1
InChIInChI=1S/C23H29BrN2O5/c1-6-30-22(28)16-7-9-17(10-8-16)25-13-15-11-18(24)21(19(12-15)29-5)31-14-20(27)26-23(2,3)4/h7-12,25H,6,13-14H2,1-5H3,(H,26,27)
InChIKeyASQIEBMOHVTIJX-UHFFFAOYSA-N
MW493.40 g/mol
LogP4.54
Rot. Bonds9

About ethyl 4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoate

ethyl 4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoate (PubChem CID 1017341) has the molecular formula C23H29BrN2O5 and a molecular weight of 493.40 g/mol. Its IUPAC name is ethyl 4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoate
PubChem CID1017341
Molecular FormulaC23H29BrN2O5
Molecular Weight493.40 g/mol
Exact Mass492.13
IUPAC Nameethyl 4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2cc(Br)c(OCC(=O)NC(C)(C)C)c(OC)c2)cc1
InChIInChI=1S/C23H29BrN2O5/c1-6-30-22(28)16-7-9-17(10-8-16)25-13-15-11-18(24)21(19(12-15)29-5)31-14-20(27)26-23(2,3)4/h7-12,25H,6,13-14H2,1-5H3,(H,26,27)
InChIKeyASQIEBMOHVTIJX-UHFFFAOYSA-N
XLogP4.54
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.40
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]benzoate
CID 66525561
4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylamino]benzoic acid
CID 1017387
2-[4-[(benzylamino)methyl]-2-bromo-6-methoxyphenoxy]-N-tert-butylacetamide
CID 1017338
2-[2-bromo-6-methoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539242
3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylbenzoic acid
CID 17059635
2-[2-bromo-4-[(tert-butylamino)methyl]-6-methoxyphenoxy]-N-methylacetamide
CID 63056313
2-[2-bromo-4-[(3,4-dimethylanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539260
4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]benzoate
CID 2213803
N-tert-butyl-2-[4-[(4-hydroxyanilino)methyl]-2-methoxyphenoxy]acetamide
CID 66525569
2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-(2-methylbutan-2-yl)acetamide
CID 61486376
2-[2-bromo-4-[(4-bromoanilino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539484
2-[4-[(4-acetamidoanilino)methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539421

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoate?
The IUPAC name of ethyl 4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoate (CID 1017341) is ethyl 4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoate.
What is the SMILES notation for ethyl 4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoate?
The canonical SMILES for ethyl 4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoate is CCOC(=O)c1ccc(NCc2cc(Br)c(OCC(=O)NC(C)(C)C)c(OC)c2)cc1.
What is the InChIKey of ethyl 4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoate?
The InChIKey is ASQIEBMOHVTIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O5/c1-6-30-22(28)16-7-9-17(10-8-16)25-13-15-11-18(24)21(19(12-15)29-5)31-14-20(27)26-23(2,3)4/h7-12,25H,6,13-14H2,1-5H3,(H,26,27).
What are the key properties of ethyl 4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoate?
ethyl 4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoate has a molecular weight of 493.40 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoate is sourced from PubChem (CID 1017341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).