7-(4-aminophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine

C22H21N3O4 — CID 24800772

IUPAC7-(4-aminophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine
SMILESCOc1cc(Nc2nc3cccc(-c4ccc(N)cc4)c3o2)cc(OC)c1OC
InChIInChI=1S/C22H21N3O4/c1-26-18-11-15(12-19(27-2)21(18)28-3)24-22-25-17-6-4-5-16(20(17)29-22)13-7-9-14(23)10-8-13/h4-12H,23H2,1-3H3,(H,24,25)
InChIKeyUXBVFVGUHFXBEC-UHFFFAOYSA-N
MW391.43 g/mol
LogP4.85
Rot. Bonds6

About 7-(4-aminophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine

7-(4-aminophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine (PubChem CID 24800772) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 7-(4-aminophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name7-(4-aminophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine
PubChem CID24800772
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name7-(4-aminophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine
SMILESCOc1cc(Nc2nc3cccc(-c4ccc(N)cc4)c3o2)cc(OC)c1OC
InChIInChI=1S/C22H21N3O4/c1-26-18-11-15(12-19(27-2)21(18)28-3)24-22-25-17-6-4-5-16(20(17)29-22)13-7-9-14(23)10-8-13/h4-12H,23H2,1-3H3,(H,24,25)
InChIKeyUXBVFVGUHFXBEC-UHFFFAOYSA-N
XLogP4.85
TPSA91.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-aminophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine?
The IUPAC name of 7-(4-aminophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine (CID 24800772) is 7-(4-aminophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for 7-(4-aminophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine?
The canonical SMILES for 7-(4-aminophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine is COc1cc(Nc2nc3cccc(-c4ccc(N)cc4)c3o2)cc(OC)c1OC.
What is the InChIKey of 7-(4-aminophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine?
The InChIKey is UXBVFVGUHFXBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-26-18-11-15(12-19(27-2)21(18)28-3)24-22-25-17-6-4-5-16(20(17)29-22)13-7-9-14(23)10-8-13/h4-12H,23H2,1-3H3,(H,24,25).
What are the key properties of 7-(4-aminophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine?
7-(4-aminophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine has a molecular weight of 391.43 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-aminophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 24800772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).