2-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-1,3-benzoxazole-6-carboxylic acid

C14H17N3O4 — CID 116690897

IUPAC2-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-1,3-benzoxazole-6-carboxylic acid
SMILESCCN(CC(=O)N(C)C)c1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C14H17N3O4/c1-4-17(8-12(18)16(2)3)14-15-10-6-5-9(13(19)20)7-11(10)21-14/h5-7H,4,8H2,1-3H3,(H,19,20)
InChIKeySURLICJQFBUHOX-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.44
Rot. Bonds5

About 2-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-1,3-benzoxazole-6-carboxylic acid

2-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 116690897) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-1,3-benzoxazole-6-carboxylic acid
PubChem CID116690897
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name2-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-1,3-benzoxazole-6-carboxylic acid
SMILESCCN(CC(=O)N(C)C)c1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C14H17N3O4/c1-4-17(8-12(18)16(2)3)14-15-10-6-5-9(13(19)20)7-11(10)21-14/h5-7H,4,8H2,1-3H3,(H,19,20)
InChIKeySURLICJQFBUHOX-UHFFFAOYSA-N
XLogP1.44
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-1,3-benzoxazole-6-carboxylic acid
CID 116691534
2-[ethyl(2-methylbutyl)amino]-1,3-benzoxazole-6-carboxylic acid
CID 116691537
2-(N-methylanilino)-1,3-benzoxazole-6-carboxylic acid
CID 116690397
2-[ethyl(piperidin-4-yl)amino]-1,3-benzoxazole-6-carboxylic acid
CID 116690843
2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzoxazole-6-carboxylic acid
CID 116691259
2-[(5-amino-1,3-benzoxazol-2-yl)-propylamino]-N,N-dimethylacetamide
CID 79890875
3-[4-[1,3-benzoxazol-2-yl(ethyl)amino]butoxy]benzoic acid
CID 58678534
2-[(6-amino-1,3-benzoxazol-2-yl)-ethylamino]-N-ethylacetamide
CID 79893425
2-(4-ethylphenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358248
2-(3-hydroxybutyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358141
5-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]furan-2-carboxylic acid
CID 55050135
2-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357823

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-1,3-benzoxazole-6-carboxylic acid (CID 116690897) is 2-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-1,3-benzoxazole-6-carboxylic acid is CCN(CC(=O)N(C)C)c1nc2ccc(C(=O)O)cc2o1.
What is the InChIKey of 2-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is SURLICJQFBUHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-4-17(8-12(18)16(2)3)14-15-10-6-5-9(13(19)20)7-11(10)21-14/h5-7H,4,8H2,1-3H3,(H,19,20).
What are the key properties of 2-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-1,3-benzoxazole-6-carboxylic acid?
2-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 291.31 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 116690897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).