4-[(2-ethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine

C21H19N3O2 — CID 139409585

IUPAC4-[(2-ethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine
SMILESCCc1ccccc1COc1cccc2onc(Nc3cccnc3)c12
InChIInChI=1S/C21H19N3O2/c1-2-15-7-3-4-8-16(15)14-25-18-10-5-11-19-20(18)21(24-26-19)23-17-9-6-12-22-13-17/h3-13H,2,14H2,1H3,(H,23,24)
InChIKeyMCLQWVHXUKWDAG-UHFFFAOYSA-N
MW345.40 g/mol
LogP5.11
Rot. Bonds6

About 4-[(2-ethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine

4-[(2-ethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine (PubChem CID 139409585) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-[(2-ethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name4-[(2-ethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine
PubChem CID139409585
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name4-[(2-ethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine
SMILESCCc1ccccc1COc1cccc2onc(Nc3cccnc3)c12
InChIInChI=1S/C21H19N3O2/c1-2-15-7-3-4-8-16(15)14-25-18-10-5-11-19-20(18)21(24-26-19)23-17-9-6-12-22-13-17/h3-13H,2,14H2,1H3,(H,23,24)
InChIKeyMCLQWVHXUKWDAG-UHFFFAOYSA-N
XLogP5.11
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.40
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine?
The IUPAC name of 4-[(2-ethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine (CID 139409585) is 4-[(2-ethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine.
What is the SMILES notation for 4-[(2-ethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine?
The canonical SMILES for 4-[(2-ethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine is CCc1ccccc1COc1cccc2onc(Nc3cccnc3)c12.
What is the InChIKey of 4-[(2-ethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine?
The InChIKey is MCLQWVHXUKWDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-2-15-7-3-4-8-16(15)14-25-18-10-5-11-19-20(18)21(24-26-19)23-17-9-6-12-22-13-17/h3-13H,2,14H2,1H3,(H,23,24).
What are the key properties of 4-[(2-ethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine?
4-[(2-ethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine has a molecular weight of 345.40 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine is sourced from PubChem (CID 139409585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).