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

C21H25BrN2O5 — CID 1017344

IUPAC3-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoic acid
SMILESCOc1cc(CNc2cccc(C(=O)O)c2)cc(Br)c1OCC(=O)NC(C)(C)C
InChIInChI=1S/C21H25BrN2O5/c1-21(2,3)24-18(25)12-29-19-16(22)8-13(9-17(19)28-4)11-23-15-7-5-6-14(10-15)20(26)27/h5-10,23H,11-12H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyFGOVFPUWWUGYNT-UHFFFAOYSA-N
MW465.34 g/mol
LogP4.06
Rot. Bonds8

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

3-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoic acid (PubChem CID 1017344) has the molecular formula C21H25BrN2O5 and a molecular weight of 465.34 g/mol. Its IUPAC name is 3-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name3-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoic acid
PubChem CID1017344
Molecular FormulaC21H25BrN2O5
Molecular Weight465.34 g/mol
Exact Mass464.09
IUPAC Name3-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoic acid
SMILESCOc1cc(CNc2cccc(C(=O)O)c2)cc(Br)c1OCC(=O)NC(C)(C)C
InChIInChI=1S/C21H25BrN2O5/c1-21(2,3)24-18(25)12-29-19-16(22)8-13(9-17(19)28-4)11-23-15-7-5-6-14(10-15)20(26)27/h5-10,23H,11-12H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyFGOVFPUWWUGYNT-UHFFFAOYSA-N
XLogP4.06
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.34
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-bromo-5-ethoxy-4-methoxy-N-(4-morpholin-4-ylphenyl)benzamide
CID 2464308
2-[2-bromo-4-({[4-(dimethylamino)phenyl]amino}methyl)-6-ethoxyphenoxy]-N-(tert-butyl)acetamide
CID 1017323
3-[[2-(2-Bromo-4-methylphenoxy)acetyl]amino]benzoic acid
CID 1182893
5-[[4-(2-Amino-2-oxoethoxy)-3-methoxyphenyl]methylamino]-2-(4-morpholinyl)benzoic acid
CID 666526
2-[4-(anilinomethyl)-2-bromo-6-ethoxyphenoxy]-N-(tert-butyl)acetamide
CID 1017320
2-{2-bromo-6-ethoxy-4-[(4-methoxyanilino)methyl]phenoxy}-N-(tert-butyl)acetamide
CID 1017322
2-{2-bromo-4-[(4-bromoanilino)methyl]-6-ethoxyphenoxy}-N-(tert-butyl)acetamide
CID 1814625
3-[[(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 2354598
CID 2959592
CID 2959592
2-{[2-(3,4-Diethoxyphenyl)ethyl]amino}-2-oxoethyl 3-(dimethylamino)benzoate
CID 7667046
2-{2-bromo-4-[(isobutylamino)methyl]-6-methoxyphenoxy}-N-phenylacetamide
CID 9549142
4-({3-Bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxybenzyl}amino)benzoicacid
CID 1227324

Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoic acid?
The IUPAC name of 3-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoic acid (CID 1017344) is 3-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoic acid.
What is the SMILES notation for 3-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoic acid?
The canonical SMILES for 3-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoic acid is COc1cc(CNc2cccc(C(=O)O)c2)cc(Br)c1OCC(=O)NC(C)(C)C.
What is the InChIKey of 3-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoic acid?
The InChIKey is FGOVFPUWWUGYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O5/c1-21(2,3)24-18(25)12-29-19-16(22)8-13(9-17(19)28-4)11-23-15-7-5-6-14(10-15)20(26)27/h5-10,23H,11-12H2,1-4H3,(H,24,25)(H,26,27).
What are the key properties of 3-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoic acid?
3-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoic acid has a molecular weight of 465.34 g/mol, XLogP of 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoic acid is sourced from PubChem (CID 1017344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).