1-(3-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea

C18H17N3O3 — CID 50820812

IUPAC1-(3-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea
SMILESC=CCn1c(=O)oc2cc(NC(=O)Nc3cccc(C)c3)ccc21
InChIInChI=1S/C18H17N3O3/c1-3-9-21-15-8-7-14(11-16(15)24-18(21)23)20-17(22)19-13-6-4-5-12(2)10-13/h3-8,10-11H,1,9H2,2H3,(H2,19,20,22)
InChIKeyUOWOTIJJGGOVHC-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.73
Rot. Bonds4

About 1-(3-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea

1-(3-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea (PubChem CID 50820812) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea
PubChem CID50820812
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name1-(3-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea
SMILESC=CCn1c(=O)oc2cc(NC(=O)Nc3cccc(C)c3)ccc21
InChIInChI=1S/C18H17N3O3/c1-3-9-21-15-8-7-14(11-16(15)24-18(21)23)20-17(22)19-13-6-4-5-12(2)10-13/h3-8,10-11H,1,9H2,2H3,(H2,19,20,22)
InChIKeyUOWOTIJJGGOVHC-UHFFFAOYSA-N
XLogP3.73
TPSA76.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluoro-4-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea
CID 50797234
1-(3,4-dimethoxyphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea
CID 50797317
1-(5-chloro-2-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea
CID 50797153
6-methyl-3-prop-2-enyl-1,3-benzoxazol-2-one
CID 73054095
1-(3-acetylphenyl)-3-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)urea
CID 50796856
1-(4-methylphenyl)-3-(2-oxo-3-propyl-1,3-benzoxazol-6-yl)urea
CID 50744018
N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 55817540
1-(3-methylphenyl)-3-[4-(prop-2-enylcarbamoylamino)phenyl]urea
CID 36517218
1-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-3-(4-ethylphenyl)urea
CID 50796887
1-(4-chlorophenyl)-3-(2-oxo-3-propyl-1,3-benzoxazol-6-yl)urea
CID 50796890
1-(3-methylphenyl)-3-[4-[4-[(3-methylphenyl)carbamoylamino]phenyl]phenyl]urea
CID 1239967
1-(2-methoxy-5-methylphenyl)-3-(2-oxo-3-propyl-1,3-benzoxazol-6-yl)urea
CID 50797422

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea?
The IUPAC name of 1-(3-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea (CID 50820812) is 1-(3-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea.
What is the SMILES notation for 1-(3-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea?
The canonical SMILES for 1-(3-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea is C=CCn1c(=O)oc2cc(NC(=O)Nc3cccc(C)c3)ccc21.
What is the InChIKey of 1-(3-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea?
The InChIKey is UOWOTIJJGGOVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-3-9-21-15-8-7-14(11-16(15)24-18(21)23)20-17(22)19-13-6-4-5-12(2)10-13/h3-8,10-11H,1,9H2,2H3,(H2,19,20,22).
What are the key properties of 1-(3-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea?
1-(3-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea has a molecular weight of 323.35 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea is sourced from PubChem (CID 50820812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).