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

C12H13N3O4 — CID 116690735

IUPAC2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-benzoxazole-6-carboxylic acid
SMILESCCNC(=O)CNc1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C12H13N3O4/c1-2-13-10(16)6-14-12-15-8-4-3-7(11(17)18)5-9(8)19-12/h3-5H,2,6H2,1H3,(H,13,16)(H,14,15)(H,17,18)
InChIKeyWDXDNNHTIZNRSP-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.07
Rot. Bonds5

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

2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 116690735) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-benzoxazole-6-carboxylic acid
PubChem CID116690735
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-benzoxazole-6-carboxylic acid
SMILESCCNC(=O)CNc1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C12H13N3O4/c1-2-13-10(16)6-14-12-15-8-4-3-7(11(17)18)5-9(8)19-12/h3-5H,2,6H2,1H3,(H,13,16)(H,14,15)(H,17,18)
InChIKeyWDXDNNHTIZNRSP-UHFFFAOYSA-N
XLogP1.07
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid
CID 106003988
2-[(4-methylphenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116690577
2-(1-hydroxybutan-2-ylamino)-1,3-benzoxazole-6-carboxylic acid
CID 114093801
2-[2-(methanesulfonamido)ethylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116690722
2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-benzoxazole-6-carboxylic acid
CID 116690440
2-(but-3-enylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116691651
2-[(3-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116691552
2-(3-methylsulfanylbutylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116691680
2-[2-(2-methylpyrazol-3-yl)ethylamino]-1,3-benzoxazole-6-carboxylic acid
CID 103007459
2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-benzoxazole-6-carboxylic acid
CID 106034983
2-(1-ethylsulfanylpropan-2-ylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116691682
2-(pyridin-3-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116690619

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-benzoxazole-6-carboxylic acid (CID 116690735) is 2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-benzoxazole-6-carboxylic acid is CCNC(=O)CNc1nc2ccc(C(=O)O)cc2o1.
What is the InChIKey of 2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is WDXDNNHTIZNRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-2-13-10(16)6-14-12-15-8-4-3-7(11(17)18)5-9(8)19-12/h3-5H,2,6H2,1H3,(H,13,16)(H,14,15)(H,17,18).
What are the key properties of 2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-benzoxazole-6-carboxylic acid?
2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 263.25 g/mol, XLogP of 1.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 116690735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).