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

C15H20N2O3 — CID 116691537

IUPAC2-[ethyl(2-methylbutyl)amino]-1,3-benzoxazole-6-carboxylic acid
SMILESCCC(C)CN(CC)c1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C15H20N2O3/c1-4-10(3)9-17(5-2)15-16-12-7-6-11(14(18)19)8-13(12)20-15/h6-8,10H,4-5,9H2,1-3H3,(H,18,19)
InChIKeyRWWIOYXPOWPTBI-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.40
Rot. Bonds6

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

2-[ethyl(2-methylbutyl)amino]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 116691537) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[ethyl(2-methylbutyl)amino]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[ethyl(2-methylbutyl)amino]-1,3-benzoxazole-6-carboxylic acid
PubChem CID116691537
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2-[ethyl(2-methylbutyl)amino]-1,3-benzoxazole-6-carboxylic acid
SMILESCCC(C)CN(CC)c1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C15H20N2O3/c1-4-10(3)9-17(5-2)15-16-12-7-6-11(14(18)19)8-13(12)20-15/h6-8,10H,4-5,9H2,1-3H3,(H,18,19)
InChIKeyRWWIOYXPOWPTBI-UHFFFAOYSA-N
XLogP3.40
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[ethyl(2-methylbutyl)amino]-1,3-benzoxazole-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116690897
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-1,3-benzoxazole-6-carboxylic acid
CID 116691534
4-[ethyl(2-methylbutyl)amino]quinazoline-7-carboxylic acid
CID 79480343
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-(2-methylpentoxy)-1,3-benzoxazole-6-carboxylic acid
CID 103283224
3-[4-[1,3-benzoxazol-2-yl(ethyl)amino]butoxy]benzoic acid
CID 58678534
2-(3-hydroxybutyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358141
2-(1-hydroxybutan-2-ylamino)-1,3-benzoxazole-6-carboxylic acid
CID 114093801
2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzoxazole-6-carboxylic acid
CID 116691259
2-(1-ethylsulfanylpropan-2-ylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116691682
2-(4-ethylphenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358248

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(2-methylbutyl)amino]-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[ethyl(2-methylbutyl)amino]-1,3-benzoxazole-6-carboxylic acid (CID 116691537) is 2-[ethyl(2-methylbutyl)amino]-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[ethyl(2-methylbutyl)amino]-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[ethyl(2-methylbutyl)amino]-1,3-benzoxazole-6-carboxylic acid is CCC(C)CN(CC)c1nc2ccc(C(=O)O)cc2o1.
What is the InChIKey of 2-[ethyl(2-methylbutyl)amino]-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is RWWIOYXPOWPTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-4-10(3)9-17(5-2)15-16-12-7-6-11(14(18)19)8-13(12)20-15/h6-8,10H,4-5,9H2,1-3H3,(H,18,19).
What are the key properties of 2-[ethyl(2-methylbutyl)amino]-1,3-benzoxazole-6-carboxylic acid?
2-[ethyl(2-methylbutyl)amino]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 276.34 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(2-methylbutyl)amino]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 116691537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).