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

C22H20N4O2 — CID 174506991

IUPAC1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-(3-ethylphenyl)urea
SMILESCCc1cccc(N(C(N)=O)c2ccc(-c3cccc4onc(N)c34)cc2)c1
InChIInChI=1S/C22H20N4O2/c1-2-14-5-3-6-17(13-14)26(22(24)27)16-11-9-15(10-12-16)18-7-4-8-19-20(18)21(23)25-28-19/h3-13H,2H2,1H3,(H2,23,25)(H2,24,27)
InChIKeySVFDIJORHDBVPL-UHFFFAOYSA-N
MW372.43 g/mol
LogP4.86
Rot. Bonds4

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

1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-(3-ethylphenyl)urea (PubChem CID 174506991) 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-ethylphenyl)urea.

Molecular Properties

Compound Name1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-(3-ethylphenyl)urea
PubChem CID174506991
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-(3-ethylphenyl)urea
SMILESCCc1cccc(N(C(N)=O)c2ccc(-c3cccc4onc(N)c34)cc2)c1
InChIInChI=1S/C22H20N4O2/c1-2-14-5-3-6-17(13-14)26(22(24)27)16-11-9-15(10-12-16)18-7-4-8-19-20(18)21(23)25-28-19/h3-13H,2H2,1H3,(H2,23,25)(H2,24,27)
InChIKeySVFDIJORHDBVPL-UHFFFAOYSA-N
XLogP4.86
TPSA98.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 54.86
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-ethylphenyl)urea?
The IUPAC name of 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-(3-ethylphenyl)urea (CID 174506991) is 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-(3-ethylphenyl)urea.
What is the SMILES notation for 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-(3-ethylphenyl)urea?
The canonical SMILES for 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-(3-ethylphenyl)urea is CCc1cccc(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-ethylphenyl)urea?
The InChIKey is SVFDIJORHDBVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2/c1-2-14-5-3-6-17(13-14)26(22(24)27)16-11-9-15(10-12-16)18-7-4-8-19-20(18)21(23)25-28-19/h3-13H,2H2,1H3,(H2,23,25)(H2,24,27).
What are the key properties of 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-(3-ethylphenyl)urea?
1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-(3-ethylphenyl)urea has a molecular weight of 372.43 g/mol, XLogP of 4.86, 4 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-ethylphenyl)urea is sourced from PubChem (CID 174506991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).