1-(4-acetylphenyl)-3-(1,2-benzoxazol-3-ylmethyl)urea

C17H15N3O3 — CID 126458830

IUPAC1-(4-acetylphenyl)-3-(1,2-benzoxazol-3-ylmethyl)urea
SMILESCC(=O)c1ccc(NC(=O)NCc2noc3ccccc23)cc1
InChIInChI=1S/C17H15N3O3/c1-11(21)12-6-8-13(9-7-12)19-17(22)18-10-15-14-4-2-3-5-16(14)23-20-15/h2-9H,10H2,1H3,(H2,18,19,22)
InChIKeyZKJUZYFENIFFPN-UHFFFAOYSA-N
MW309.33 g/mol
LogP3.35
Rot. Bonds4

About 1-(4-acetylphenyl)-3-(1,2-benzoxazol-3-ylmethyl)urea

1-(4-acetylphenyl)-3-(1,2-benzoxazol-3-ylmethyl)urea (PubChem CID 126458830) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-(1,2-benzoxazol-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-(1,2-benzoxazol-3-ylmethyl)urea
PubChem CID126458830
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name1-(4-acetylphenyl)-3-(1,2-benzoxazol-3-ylmethyl)urea
SMILESCC(=O)c1ccc(NC(=O)NCc2noc3ccccc23)cc1
InChIInChI=1S/C17H15N3O3/c1-11(21)12-6-8-13(9-7-12)19-17(22)18-10-15-14-4-2-3-5-16(14)23-20-15/h2-9H,10H2,1H3,(H2,18,19,22)
InChIKeyZKJUZYFENIFFPN-UHFFFAOYSA-N
XLogP3.35
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-acetylphenyl)-3-(1,2-benzoxazol-3-yl)thiourea
CID 15983490
1-(1,2-benzoxazol-3-ylmethyl)-3-(2,4-dimethoxyphenyl)urea
CID 20901312
1-(1,2-benzoxazol-3-ylmethyl)-3-(2,5-dimethoxyphenyl)urea
CID 20901323
1-(4-acetylphenyl)-3-(pyridin-4-ylmethyl)urea
CID 971154
1-(4-acetylphenyl)-3-(1,3-thiazol-5-ylmethyl)urea
CID 104580537
1-(4-acetylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 17280574
1-(1,2-benzoxazol-3-ylmethyl)-3-(2-cyclopropyl-2-hydroxypropyl)urea
CID 138004737
1-(4-acetylphenyl)-3-(1H-pyrazol-4-ylmethyl)urea
CID 61347792
N-(1,2-benzoxazol-3-ylmethyl)pyrrolidine-1-carboxamide
CID 46274751
3-(1,2-benzoxazol-3-ylmethyl)-1-benzyl-1-methylurea
CID 46274750
2-(1,2-benzoxazol-3-yl)-N-(4-methylsulfanylphenyl)acetamide
CID 9180265
N-[4-[4-(1,2-benzoxazol-3-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 50822575

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-(1,2-benzoxazol-3-ylmethyl)urea?
The IUPAC name of 1-(4-acetylphenyl)-3-(1,2-benzoxazol-3-ylmethyl)urea (CID 126458830) is 1-(4-acetylphenyl)-3-(1,2-benzoxazol-3-ylmethyl)urea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-(1,2-benzoxazol-3-ylmethyl)urea?
The canonical SMILES for 1-(4-acetylphenyl)-3-(1,2-benzoxazol-3-ylmethyl)urea is CC(=O)c1ccc(NC(=O)NCc2noc3ccccc23)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-(1,2-benzoxazol-3-ylmethyl)urea?
The InChIKey is ZKJUZYFENIFFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-11(21)12-6-8-13(9-7-12)19-17(22)18-10-15-14-4-2-3-5-16(14)23-20-15/h2-9H,10H2,1H3,(H2,18,19,22).
What are the key properties of 1-(4-acetylphenyl)-3-(1,2-benzoxazol-3-ylmethyl)urea?
1-(4-acetylphenyl)-3-(1,2-benzoxazol-3-ylmethyl)urea has a molecular weight of 309.33 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-(1,2-benzoxazol-3-ylmethyl)urea is sourced from PubChem (CID 126458830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).