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

C21H25BrN2O5 — CID 1227324

IUPAC4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoic acid
SMILESCOc1cc(CNc2ccc(C(=O)O)cc2)cc(Br)c1OCC(=O)NC(C)(C)C
InChIInChI=1S/C21H25BrN2O5/c1-21(2,3)24-18(25)12-29-19-16(22)9-13(10-17(19)28-4)11-23-15-7-5-14(6-8-15)20(26)27/h5-10,23H,11-12H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyJWDIUBBLFKOLST-UHFFFAOYSA-N
MW465.34 g/mol
LogP4.06
Rot. Bonds8

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

4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoic acid (PubChem CID 1227324) has the molecular formula C21H25BrN2O5 and a molecular weight of 465.34 g/mol. Its IUPAC name is 4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoic acid
PubChem CID1227324
Molecular FormulaC21H25BrN2O5
Molecular Weight465.34 g/mol
Exact Mass464.09
IUPAC Name4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoic acid
SMILESCOc1cc(CNc2ccc(C(=O)O)cc2)cc(Br)c1OCC(=O)NC(C)(C)C
InChIInChI=1S/C21H25BrN2O5/c1-21(2,3)24-18(25)12-29-19-16(22)9-13(10-17(19)28-4)11-23-15-7-5-14(6-8-15)20(26)27/h5-10,23H,11-12H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyJWDIUBBLFKOLST-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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoic acid?
The IUPAC name of 4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoic acid (CID 1227324) is 4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoic acid.
What is the SMILES notation for 4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoic acid?
The canonical SMILES for 4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoic acid is COc1cc(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-methoxyphenyl]methylamino]benzoic acid?
The InChIKey is JWDIUBBLFKOLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O5/c1-21(2,3)24-18(25)12-29-19-16(22)9-13(10-17(19)28-4)11-23-15-7-5-14(6-8-15)20(26)27/h5-10,23H,11-12H2,1-4H3,(H,24,25)(H,26,27).
What are the key properties of 4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoic acid?
4-[[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 4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoic acid is sourced from PubChem (CID 1227324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).