4-[[1,3-benzoxazol-2-yl-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid

C24H22N2O4 — CID 164613167

IUPAC4-[[1,3-benzoxazol-2-yl-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid
SMILESCOc1ccc(CCN(Cc2ccc(C(=O)O)cc2)c2nc3ccccc3o2)cc1
InChIInChI=1S/C24H22N2O4/c1-29-20-12-8-17(9-13-20)14-15-26(16-18-6-10-19(11-7-18)23(27)28)24-25-21-4-2-3-5-22(21)30-24/h2-13H,14-16H2,1H3,(H,27,28)
InChIKeyJAIBYHUHKQTFKK-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.78
Rot. Bonds8

About 4-[[1,3-benzoxazol-2-yl-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid

4-[[1,3-benzoxazol-2-yl-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid (PubChem CID 164613167) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is 4-[[1,3-benzoxazol-2-yl-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1,3-benzoxazol-2-yl-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid
PubChem CID164613167
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name4-[[1,3-benzoxazol-2-yl-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid
SMILESCOc1ccc(CCN(Cc2ccc(C(=O)O)cc2)c2nc3ccccc3o2)cc1
InChIInChI=1S/C24H22N2O4/c1-29-20-12-8-17(9-13-20)14-15-26(16-18-6-10-19(11-7-18)23(27)28)24-25-21-4-2-3-5-22(21)30-24/h2-13H,14-16H2,1H3,(H,27,28)
InChIKeyJAIBYHUHKQTFKK-UHFFFAOYSA-N
XLogP4.78
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[1,3-benzoxazol-2-yl-[(4-chlorophenyl)methyl]amino]propoxy]benzoic acid
CID 58678501
2-[4-[[1,3-benzoxazol-2-yl(2-phenoxyethyl)amino]methyl]phenoxy]-2-methylpropanoic acid
CID 21055016
2-[1,3-benzoxazol-2-yl(benzyl)amino]ethanol
CID 60979792
methyl 2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-2-methylpropanoate
CID 56945266
4-[[2-(4-methoxyphenyl)ethyl-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]benzoic acid
CID 138607037
(2R)-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]butanoic acid
CID 11526038
3-[4-[2-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]ethyl]phenoxy]-3-methylbutan-2-one
CID 21055031
(2S)-2-[[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]methyl]butanoic acid
CID 154974932
2-[4-[[1,3-benzoxazol-2-yl-[2-[3-(dimethylamino)phenoxy]ethyl]amino]methyl]phenoxy]-2-methylpropanoic acid
CID 21055013
4-[[2-(4-methoxyphenyl)ethyl-(6-nitro-1,3-benzoxazol-2-yl)amino]methyl]benzonitrile
CID 164884299
3-[4-[1,3-benzoxazol-2-yl(ethyl)amino]butoxy]benzoic acid
CID 58678534
4-[[(6-chloro-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid
CID 138607116

Frequently Asked Questions

What is the IUPAC name of 4-[[1,3-benzoxazol-2-yl-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[1,3-benzoxazol-2-yl-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid (CID 164613167) is 4-[[1,3-benzoxazol-2-yl-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[1,3-benzoxazol-2-yl-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[1,3-benzoxazol-2-yl-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid is COc1ccc(CCN(Cc2ccc(C(=O)O)cc2)c2nc3ccccc3o2)cc1.
What is the InChIKey of 4-[[1,3-benzoxazol-2-yl-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid?
The InChIKey is JAIBYHUHKQTFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-29-20-12-8-17(9-13-20)14-15-26(16-18-6-10-19(11-7-18)23(27)28)24-25-21-4-2-3-5-22(21)30-24/h2-13H,14-16H2,1H3,(H,27,28).
What are the key properties of 4-[[1,3-benzoxazol-2-yl-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid?
4-[[1,3-benzoxazol-2-yl-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid has a molecular weight of 402.45 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1,3-benzoxazol-2-yl-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 164613167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).