3-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]propanoic acid

C17H16N2O3 — CID 18008952

IUPAC3-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]propanoic acid
SMILESCc1ccccc1Nc1nc2ccc(CCC(=O)O)cc2o1
InChIInChI=1S/C17H16N2O3/c1-11-4-2-3-5-13(11)18-17-19-14-8-6-12(7-9-16(20)21)10-15(14)22-17/h2-6,8,10H,7,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyDWEQEAULNYFVCY-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.90
Rot. Bonds5

About 3-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]propanoic acid

3-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]propanoic acid (PubChem CID 18008952) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]propanoic acid
PubChem CID18008952
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name3-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]propanoic acid
SMILESCc1ccccc1Nc1nc2ccc(CCC(=O)O)cc2o1
InChIInChI=1S/C17H16N2O3/c1-11-4-2-3-5-13(11)18-17-19-14-8-6-12(7-9-16(20)21)10-15(14)22-17/h2-6,8,10H,7,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyDWEQEAULNYFVCY-UHFFFAOYSA-N
XLogP3.90
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-aminoanilino)-1,3-benzoxazol-6-yl]propan-2-one
CID 89385713
2-[7-chloro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetic acid
CID 86225280
3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-phenylpropanoic acid
CID 21092426
4-[(3S,4R)-4-methoxy-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-3-yl]oxybenzoic acid
CID 58778936
4-[3-[3-(2-anilino-1,3-benzoxazol-6-yl)propanoylamino]phenoxy]butanoic acid
CID 68819554
methyl 4-[[(2S)-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-2,5-dihydropyrrol-2-yl]methoxy]benzoate
CID 58778623
3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4,4a,5,6,7-octahydroisoquinolin-7-yl]-3-phenylpropanoic acid
CID 69414328
6-(2-methyl-1,3-benzoxazol-6-yl)hexanoic acid
CID 98784268
3-[5-[[2-[2-(2,3-dimethylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]-2-pyridinyl]butanoic acid
CID 20636502
3-amino-4-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
CID 58778457
methyl 4-[[2-[[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-(2-pyridin-2-ylethyl)amino]acetyl]amino]benzoate
CID 59991872
4-[dimethylamino-[(2S)-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
CID 67405581

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]propanoic acid?
The IUPAC name of 3-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]propanoic acid (CID 18008952) is 3-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]propanoic acid.
What is the SMILES notation for 3-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]propanoic acid?
The canonical SMILES for 3-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]propanoic acid is Cc1ccccc1Nc1nc2ccc(CCC(=O)O)cc2o1.
What is the InChIKey of 3-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]propanoic acid?
The InChIKey is DWEQEAULNYFVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-11-4-2-3-5-13(11)18-17-19-14-8-6-12(7-9-16(20)21)10-15(14)22-17/h2-6,8,10H,7,9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]propanoic acid?
3-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]propanoic acid has a molecular weight of 296.33 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]propanoic acid is sourced from PubChem (CID 18008952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).