3-(2-methyl-1,3-benzoxazol-5-yl)-1-phenyl-1-prop-2-enylurea

C18H17N3O2 — CID 900396

IUPAC3-(2-methyl-1,3-benzoxazol-5-yl)-1-phenyl-1-prop-2-enylurea
SMILESC=CCN(C(=O)Nc1ccc2oc(C)nc2c1)c1ccccc1
InChIInChI=1S/C18H17N3O2/c1-3-11-21(15-7-5-4-6-8-15)18(22)20-14-9-10-17-16(12-14)19-13(2)23-17/h3-10,12H,1,11H2,2H3,(H,20,22)
InChIKeyXQWOFMZOCCGSDQ-UHFFFAOYSA-N
MW307.35 g/mol
LogP4.36
Rot. Bonds4

About 3-(2-methyl-1,3-benzoxazol-5-yl)-1-phenyl-1-prop-2-enylurea

3-(2-methyl-1,3-benzoxazol-5-yl)-1-phenyl-1-prop-2-enylurea (PubChem CID 900396) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-(2-methyl-1,3-benzoxazol-5-yl)-1-phenyl-1-prop-2-enylurea.

Molecular Properties

Compound Name3-(2-methyl-1,3-benzoxazol-5-yl)-1-phenyl-1-prop-2-enylurea
PubChem CID900396
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name3-(2-methyl-1,3-benzoxazol-5-yl)-1-phenyl-1-prop-2-enylurea
SMILESC=CCN(C(=O)Nc1ccc2oc(C)nc2c1)c1ccccc1
InChIInChI=1S/C18H17N3O2/c1-3-11-21(15-7-5-4-6-8-15)18(22)20-14-9-10-17-16(12-14)19-13(2)23-17/h3-10,12H,1,11H2,2H3,(H,20,22)
InChIKeyXQWOFMZOCCGSDQ-UHFFFAOYSA-N
XLogP4.36
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,3-benzoxazol-5-yl)-1-phenyl-1-prop-2-enylurea?
The IUPAC name of 3-(2-methyl-1,3-benzoxazol-5-yl)-1-phenyl-1-prop-2-enylurea (CID 900396) is 3-(2-methyl-1,3-benzoxazol-5-yl)-1-phenyl-1-prop-2-enylurea.
What is the SMILES notation for 3-(2-methyl-1,3-benzoxazol-5-yl)-1-phenyl-1-prop-2-enylurea?
The canonical SMILES for 3-(2-methyl-1,3-benzoxazol-5-yl)-1-phenyl-1-prop-2-enylurea is C=CCN(C(=O)Nc1ccc2oc(C)nc2c1)c1ccccc1.
What is the InChIKey of 3-(2-methyl-1,3-benzoxazol-5-yl)-1-phenyl-1-prop-2-enylurea?
The InChIKey is XQWOFMZOCCGSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-3-11-21(15-7-5-4-6-8-15)18(22)20-14-9-10-17-16(12-14)19-13(2)23-17/h3-10,12H,1,11H2,2H3,(H,20,22).
What are the key properties of 3-(2-methyl-1,3-benzoxazol-5-yl)-1-phenyl-1-prop-2-enylurea?
3-(2-methyl-1,3-benzoxazol-5-yl)-1-phenyl-1-prop-2-enylurea has a molecular weight of 307.35 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,3-benzoxazol-5-yl)-1-phenyl-1-prop-2-enylurea is sourced from PubChem (CID 900396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).