1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-(3,5-dimethylphenyl)urea

C22H20N4O2 — CID 69397929

IUPAC1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-(3,5-dimethylphenyl)urea
SMILESCc1cc(C)cc(N(C(N)=O)c2ccc(-c3cccc4onc(N)c34)cc2)c1
InChIInChI=1S/C22H20N4O2/c1-13-10-14(2)12-17(11-13)26(22(24)27)16-8-6-15(7-9-16)18-4-3-5-19-20(18)21(23)25-28-19/h3-12H,1-2H3,(H2,23,25)(H2,24,27)
InChIKeyMUXGKPFJVYIEGL-UHFFFAOYSA-N
MW372.43 g/mol
LogP4.91
Rot. Bonds3

About 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-(3,5-dimethylphenyl)urea

1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-(3,5-dimethylphenyl)urea (PubChem CID 69397929) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-(3,5-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-(3,5-dimethylphenyl)urea
PubChem CID69397929
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-(3,5-dimethylphenyl)urea
SMILESCc1cc(C)cc(N(C(N)=O)c2ccc(-c3cccc4onc(N)c34)cc2)c1
InChIInChI=1S/C22H20N4O2/c1-13-10-14(2)12-17(11-13)26(22(24)27)16-8-6-15(7-9-16)18-4-3-5-19-20(18)21(23)25-28-19/h3-12H,1-2H3,(H2,23,25)(H2,24,27)
InChIKeyMUXGKPFJVYIEGL-UHFFFAOYSA-N
XLogP4.91
TPSA98.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-(3,5-dimethylphenyl)urea?
The IUPAC name of 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-(3,5-dimethylphenyl)urea (CID 69397929) is 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-(3,5-dimethylphenyl)urea.
What is the SMILES notation for 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-(3,5-dimethylphenyl)urea?
The canonical SMILES for 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-(3,5-dimethylphenyl)urea is Cc1cc(C)cc(N(C(N)=O)c2ccc(-c3cccc4onc(N)c34)cc2)c1.
What is the InChIKey of 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-(3,5-dimethylphenyl)urea?
The InChIKey is MUXGKPFJVYIEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2/c1-13-10-14(2)12-17(11-13)26(22(24)27)16-8-6-15(7-9-16)18-4-3-5-19-20(18)21(23)25-28-19/h3-12H,1-2H3,(H2,23,25)(H2,24,27).
What are the key properties of 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-(3,5-dimethylphenyl)urea?
1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-(3,5-dimethylphenyl)urea has a molecular weight of 372.43 g/mol, XLogP of 4.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-(3,5-dimethylphenyl)urea is sourced from PubChem (CID 69397929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).