3-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclobutylamino]propanoic acid

C22H24N2O5 — CID 91530631

IUPAC3-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclobutylamino]propanoic acid
SMILESO=C(O)CCN(CCOc1ccc(Oc2nc3ccccc3o2)cc1)C1CCC1
InChIInChI=1S/C22H24N2O5/c25-21(26)12-13-24(16-4-3-5-16)14-15-27-17-8-10-18(11-9-17)28-22-23-19-6-1-2-7-20(19)29-22/h1-2,6-11,16H,3-5,12-15H2,(H,25,26)
InChIKeyIACFQLKVCBAPIQ-UHFFFAOYSA-N
MW396.44 g/mol
LogP4.33
Rot. Bonds10

About 3-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclobutylamino]propanoic acid

3-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclobutylamino]propanoic acid (PubChem CID 91530631) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 3-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclobutylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclobutylamino]propanoic acid
PubChem CID91530631
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name3-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclobutylamino]propanoic acid
SMILESO=C(O)CCN(CCOc1ccc(Oc2nc3ccccc3o2)cc1)C1CCC1
InChIInChI=1S/C22H24N2O5/c25-21(26)12-13-24(16-4-3-5-16)14-15-27-17-8-10-18(11-9-17)28-22-23-19-6-1-2-7-20(19)29-22/h1-2,6-11,16H,3-5,12-15H2,(H,25,26)
InChIKeyIACFQLKVCBAPIQ-UHFFFAOYSA-N
XLogP4.33
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclopropylamino]propyl]-3-phenylurea
CID 91571170
ethyl 6-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclopropylamino]hexanoate
CID 90861130
N-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]-N-(3-pyrrol-1-ylpropyl)cyclopropanamine
CID 91049674
2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]-N-(cyclohexylmethyl)ethanamine
CID 67302482
3-[(1-acetylpiperidin-4-yl)-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]amino]propanoic acid
CID 67303096
2-[4-(1,3-benzoxazol-2-yloxy)phenyl]acetic acid
CID 61395477
1-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperidine-4-carboxamide
CID 91253088
2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]-1,3-benzoxazole
CID 155662899
4-[4-(1,3-benzoxazol-2-yloxy)phenoxy]-2-cyclopropylbutan-1-amine
CID 91530142
2-[4-[[(2R)-pyrrolidin-2-yl]methoxy]phenoxy]-1,3-benzoxazole
CID 68999250
4-[4-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperazine-1-carbonyl]benzoic acid
CID 90958847
3-[cyclobutyl-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]amino]propanoic acid
CID 22668289

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclobutylamino]propanoic acid?
The IUPAC name of 3-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclobutylamino]propanoic acid (CID 91530631) is 3-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclobutylamino]propanoic acid.
What is the SMILES notation for 3-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclobutylamino]propanoic acid?
The canonical SMILES for 3-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclobutylamino]propanoic acid is O=C(O)CCN(CCOc1ccc(Oc2nc3ccccc3o2)cc1)C1CCC1.
What is the InChIKey of 3-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclobutylamino]propanoic acid?
The InChIKey is IACFQLKVCBAPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c25-21(26)12-13-24(16-4-3-5-16)14-15-27-17-8-10-18(11-9-17)28-22-23-19-6-1-2-7-20(19)29-22/h1-2,6-11,16H,3-5,12-15H2,(H,25,26).
What are the key properties of 3-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclobutylamino]propanoic acid?
3-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclobutylamino]propanoic acid has a molecular weight of 396.44 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclobutylamino]propanoic acid is sourced from PubChem (CID 91530631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).