4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylamino]benzoic acid

C22H27BrN2O5 — CID 1017387

IUPAC4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylamino]benzoic acid
SMILESCCOc1cc(CNc2ccc(C(=O)O)cc2)cc(Br)c1OCC(=O)NC(C)(C)C
InChIInChI=1S/C22H27BrN2O5/c1-5-29-18-11-14(12-24-16-8-6-15(7-9-16)21(27)28)10-17(23)20(18)30-13-19(26)25-22(2,3)4/h6-11,24H,5,12-13H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyNOFWZMXVFGCSOQ-UHFFFAOYSA-N
MW479.37 g/mol
LogP4.45
Rot. Bonds9

About 4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylamino]benzoic acid

4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylamino]benzoic acid (PubChem CID 1017387) has the molecular formula C22H27BrN2O5 and a molecular weight of 479.37 g/mol. Its IUPAC name is 4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylamino]benzoic acid
PubChem CID1017387
Molecular FormulaC22H27BrN2O5
Molecular Weight479.37 g/mol
Exact Mass478.11
IUPAC Name4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylamino]benzoic acid
SMILESCCOc1cc(CNc2ccc(C(=O)O)cc2)cc(Br)c1OCC(=O)NC(C)(C)C
InChIInChI=1S/C22H27BrN2O5/c1-5-29-18-11-14(12-24-16-8-6-15(7-9-16)21(27)28)10-17(23)20(18)30-13-19(26)25-22(2,3)4/h6-11,24H,5,12-13H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyNOFWZMXVFGCSOQ-UHFFFAOYSA-N
XLogP4.45
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.37
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylamino]benzoic acid with MolForge

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Related Compounds

ethyl 4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoate
CID 1017341
2-[4-(anilinomethyl)-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539473
2-[2-bromo-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-phenylacetamide
CID 126262765
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
2-[2-bromo-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126256661
2-[2-bromo-4-[(4-chloroanilino)methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126259843
2-[4-[(benzylamino)methyl]-2-bromo-6-methoxyphenoxy]-N-tert-butylacetamide
CID 1017338
4-[[4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]benzoic acid
CID 66525531
2-[2-bromo-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-6-ethoxyphenoxy]-N-tert-butylacetamide;hydrochloride
CID 154879223
3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylbenzoic acid
CID 17059635
ethyl 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]benzoate
CID 66525561

Frequently Asked Questions

What is the IUPAC name of 4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylamino]benzoic acid?
The IUPAC name of 4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylamino]benzoic acid (CID 1017387) is 4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylamino]benzoic acid.
What is the SMILES notation for 4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylamino]benzoic acid?
The canonical SMILES for 4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylamino]benzoic acid is CCOc1cc(CNc2ccc(C(=O)O)cc2)cc(Br)c1OCC(=O)NC(C)(C)C.
What is the InChIKey of 4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylamino]benzoic acid?
The InChIKey is NOFWZMXVFGCSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O5/c1-5-29-18-11-14(12-24-16-8-6-15(7-9-16)21(27)28)10-17(23)20(18)30-13-19(26)25-22(2,3)4/h6-11,24H,5,12-13H2,1-4H3,(H,25,26)(H,27,28).
What are the key properties of 4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylamino]benzoic acid?
4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylamino]benzoic acid has a molecular weight of 479.37 g/mol, XLogP of 4.45, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylamino]benzoic acid is sourced from PubChem (CID 1017387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).