2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-1,3-benzoxazole-6-carboxylic acid

C14H18N2O4 — CID 116691534

IUPAC2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-1,3-benzoxazole-6-carboxylic acid
SMILESCCN(CC(C)(C)O)c1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C14H18N2O4/c1-4-16(8-14(2,3)19)13-15-10-6-5-9(12(17)18)7-11(10)20-13/h5-7,19H,4,8H2,1-3H3,(H,17,18)
InChIKeyJOLBJPADIOHPHQ-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.12
Rot. Bonds5

About 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-1,3-benzoxazole-6-carboxylic acid

2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 116691534) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-1,3-benzoxazole-6-carboxylic acid
PubChem CID116691534
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-1,3-benzoxazole-6-carboxylic acid
SMILESCCN(CC(C)(C)O)c1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C14H18N2O4/c1-4-16(8-14(2,3)19)13-15-10-6-5-9(12(17)18)7-11(10)20-13/h5-7,19H,4,8H2,1-3H3,(H,17,18)
InChIKeyJOLBJPADIOHPHQ-UHFFFAOYSA-N
XLogP2.12
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116690897
1-[(6-amino-1,3-benzoxazol-2-yl)-ethylamino]-2-methylpropan-2-ol
CID 79893182
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
3-[4-[1,3-benzoxazol-2-yl(ethyl)amino]butoxy]benzoic acid
CID 58678534
2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzoxazole-6-carboxylic acid
CID 116691259
2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-benzoxazole-6-carboxylic acid
CID 116690440
2-[(2-methylpropan-2-yl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid
CID 112605925
2-(3-hydroxybutyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358141
2-(4-ethylphenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358248
2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-benzoxazole-6-carboxylic acid
CID 116690735

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-1,3-benzoxazole-6-carboxylic acid (CID 116691534) is 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-1,3-benzoxazole-6-carboxylic acid is CCN(CC(C)(C)O)c1nc2ccc(C(=O)O)cc2o1.
What is the InChIKey of 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is JOLBJPADIOHPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-4-16(8-14(2,3)19)13-15-10-6-5-9(12(17)18)7-11(10)20-13/h5-7,19H,4,8H2,1-3H3,(H,17,18).
What are the key properties of 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-1,3-benzoxazole-6-carboxylic acid?
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 116691534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).