3-[7-(3-aminophenyl)-1,3-benzoxazol-2-yl]-4-morpholin-4-ylaniline

C23H22N4O2 — CID 67459807

IUPAC3-[7-(3-aminophenyl)-1,3-benzoxazol-2-yl]-4-morpholin-4-ylaniline
SMILESNc1cccc(-c2cccc3nc(-c4cc(N)ccc4N4CCOCC4)oc23)c1
InChIInChI=1S/C23H22N4O2/c24-16-4-1-3-15(13-16)18-5-2-6-20-22(18)29-23(26-20)19-14-17(25)7-8-21(19)27-9-11-28-12-10-27/h1-8,13-14H,9-12,24-25H2
InChIKeyICKSNBLVQNIZKL-UHFFFAOYSA-N
MW386.46 g/mol
LogP4.16
Rot. Bonds3

About 3-[7-(3-aminophenyl)-1,3-benzoxazol-2-yl]-4-morpholin-4-ylaniline

3-[7-(3-aminophenyl)-1,3-benzoxazol-2-yl]-4-morpholin-4-ylaniline (PubChem CID 67459807) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 3-[7-(3-aminophenyl)-1,3-benzoxazol-2-yl]-4-morpholin-4-ylaniline.

Molecular Properties

Compound Name3-[7-(3-aminophenyl)-1,3-benzoxazol-2-yl]-4-morpholin-4-ylaniline
PubChem CID67459807
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name3-[7-(3-aminophenyl)-1,3-benzoxazol-2-yl]-4-morpholin-4-ylaniline
SMILESNc1cccc(-c2cccc3nc(-c4cc(N)ccc4N4CCOCC4)oc23)c1
InChIInChI=1S/C23H22N4O2/c24-16-4-1-3-15(13-16)18-5-2-6-20-22(18)29-23(26-20)19-14-17(25)7-8-21(19)27-9-11-28-12-10-27/h1-8,13-14H,9-12,24-25H2
InChIKeyICKSNBLVQNIZKL-UHFFFAOYSA-N
XLogP4.16
TPSA90.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(3-aminophenyl)-1,3-benzoxazol-2-yl]-4-morpholin-4-ylaniline?
The IUPAC name of 3-[7-(3-aminophenyl)-1,3-benzoxazol-2-yl]-4-morpholin-4-ylaniline (CID 67459807) is 3-[7-(3-aminophenyl)-1,3-benzoxazol-2-yl]-4-morpholin-4-ylaniline.
What is the SMILES notation for 3-[7-(3-aminophenyl)-1,3-benzoxazol-2-yl]-4-morpholin-4-ylaniline?
The canonical SMILES for 3-[7-(3-aminophenyl)-1,3-benzoxazol-2-yl]-4-morpholin-4-ylaniline is Nc1cccc(-c2cccc3nc(-c4cc(N)ccc4N4CCOCC4)oc23)c1.
What is the InChIKey of 3-[7-(3-aminophenyl)-1,3-benzoxazol-2-yl]-4-morpholin-4-ylaniline?
The InChIKey is ICKSNBLVQNIZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c24-16-4-1-3-15(13-16)18-5-2-6-20-22(18)29-23(26-20)19-14-17(25)7-8-21(19)27-9-11-28-12-10-27/h1-8,13-14H,9-12,24-25H2.
What are the key properties of 3-[7-(3-aminophenyl)-1,3-benzoxazol-2-yl]-4-morpholin-4-ylaniline?
3-[7-(3-aminophenyl)-1,3-benzoxazol-2-yl]-4-morpholin-4-ylaniline has a molecular weight of 386.46 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(3-aminophenyl)-1,3-benzoxazol-2-yl]-4-morpholin-4-ylaniline is sourced from PubChem (CID 67459807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).