1,3-benzoxazol-2-ylmethyl 4-[(2-amino-2-oxoethyl)amino]benzoate

C17H15N3O4 — CID 71938022

IUPAC1,3-benzoxazol-2-ylmethyl 4-[(2-amino-2-oxoethyl)amino]benzoate
SMILESNC(=O)CNc1ccc(C(=O)OCc2nc3ccccc3o2)cc1
InChIInChI=1S/C17H15N3O4/c18-15(21)9-19-12-7-5-11(6-8-12)17(22)23-10-16-20-13-3-1-2-4-14(13)24-16/h1-8,19H,9-10H2,(H2,18,21)
InChIKeyUAJIWEVECNGJPE-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.08
Rot. Bonds6

About 1,3-benzoxazol-2-ylmethyl 4-[(2-amino-2-oxoethyl)amino]benzoate

1,3-benzoxazol-2-ylmethyl 4-[(2-amino-2-oxoethyl)amino]benzoate (PubChem CID 71938022) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 1,3-benzoxazol-2-ylmethyl 4-[(2-amino-2-oxoethyl)amino]benzoate.

Molecular Properties

Compound Name1,3-benzoxazol-2-ylmethyl 4-[(2-amino-2-oxoethyl)amino]benzoate
PubChem CID71938022
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name1,3-benzoxazol-2-ylmethyl 4-[(2-amino-2-oxoethyl)amino]benzoate
SMILESNC(=O)CNc1ccc(C(=O)OCc2nc3ccccc3o2)cc1
InChIInChI=1S/C17H15N3O4/c18-15(21)9-19-12-7-5-11(6-8-12)17(22)23-10-16-20-13-3-1-2-4-14(13)24-16/h1-8,19H,9-10H2,(H2,18,21)
InChIKeyUAJIWEVECNGJPE-UHFFFAOYSA-N
XLogP2.08
TPSA107.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-benzoxazol-2-ylmethyl 4-(dimethylamino)benzoate
CID 9325069
1,3-benzoxazol-2-ylmethyl 3,5-dimethylbenzoate
CID 9449734
1-[4-(1,3-benzoxazol-2-ylmethylamino)phenyl]ethanone
CID 25345215
1,3-benzoxazol-2-ylmethyl 2-benzamidoacetate
CID 40734432
1,3-benzoxazol-2-ylmethyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 8700583
1,3-benzoxazol-2-ylmethyl 3-hydroxynaphthalene-2-carboxylate
CID 40734632
1,3-benzoxazol-2-ylmethyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 39811476
4-[3-(1,3-benzoxazol-2-yl)propanoylamino]benzamide
CID 9404315
1,3-benzoxazol-2-ylmethyl 5-ethyl-4-methylthiophene-2-carboxylate
CID 18192196
1,3-benzoxazol-2-ylmethyl 2-(difluoromethoxy)benzoate
CID 18192162
1,3-benzoxazol-2-ylmethyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 29404753
1,3-benzoxazol-2-ylmethyl 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 9327415

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-2-ylmethyl 4-[(2-amino-2-oxoethyl)amino]benzoate?
The IUPAC name of 1,3-benzoxazol-2-ylmethyl 4-[(2-amino-2-oxoethyl)amino]benzoate (CID 71938022) is 1,3-benzoxazol-2-ylmethyl 4-[(2-amino-2-oxoethyl)amino]benzoate.
What is the SMILES notation for 1,3-benzoxazol-2-ylmethyl 4-[(2-amino-2-oxoethyl)amino]benzoate?
The canonical SMILES for 1,3-benzoxazol-2-ylmethyl 4-[(2-amino-2-oxoethyl)amino]benzoate is NC(=O)CNc1ccc(C(=O)OCc2nc3ccccc3o2)cc1.
What is the InChIKey of 1,3-benzoxazol-2-ylmethyl 4-[(2-amino-2-oxoethyl)amino]benzoate?
The InChIKey is UAJIWEVECNGJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c18-15(21)9-19-12-7-5-11(6-8-12)17(22)23-10-16-20-13-3-1-2-4-14(13)24-16/h1-8,19H,9-10H2,(H2,18,21).
What are the key properties of 1,3-benzoxazol-2-ylmethyl 4-[(2-amino-2-oxoethyl)amino]benzoate?
1,3-benzoxazol-2-ylmethyl 4-[(2-amino-2-oxoethyl)amino]benzoate has a molecular weight of 325.32 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-2-ylmethyl 4-[(2-amino-2-oxoethyl)amino]benzoate is sourced from PubChem (CID 71938022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).