1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-[(1R)-1-(4-methylphenyl)ethyl]urea

C18H19N3O3 — CID 95597501

IUPAC1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-[(1R)-1-(4-methylphenyl)ethyl]urea
SMILESCc1ccc([C@@H](C)NC(=O)Nc2ccc3oc(=O)n(C)c3c2)cc1
InChIInChI=1S/C18H19N3O3/c1-11-4-6-13(7-5-11)12(2)19-17(22)20-14-8-9-16-15(10-14)21(3)18(23)24-16/h4-10,12H,1-3H3,(H2,19,20,22)/t12-/m1/s1
InChIKeyZAWPJRIQRGDLRO-GFCCVEGCSA-N
MW325.37 g/mol
LogP3.32
Rot. Bonds3

About 1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-[(1R)-1-(4-methylphenyl)ethyl]urea

1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-[(1R)-1-(4-methylphenyl)ethyl]urea (PubChem CID 95597501) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-[(1R)-1-(4-methylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-[(1R)-1-(4-methylphenyl)ethyl]urea
PubChem CID95597501
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-[(1R)-1-(4-methylphenyl)ethyl]urea
SMILESCc1ccc([C@@H](C)NC(=O)Nc2ccc3oc(=O)n(C)c3c2)cc1
InChIInChI=1S/C18H19N3O3/c1-11-4-6-13(7-5-11)12(2)19-17(22)20-14-8-9-16-15(10-14)21(3)18(23)24-16/h4-10,12H,1-3H3,(H2,19,20,22)/t12-/m1/s1
InChIKeyZAWPJRIQRGDLRO-GFCCVEGCSA-N
XLogP3.32
TPSA76.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-propan-2-ylurea
CID 23505699
1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 95597498
2-methyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid
CID 115164147
1-(3-fluoro-4-methylphenyl)-3-[1-(4-methylphenyl)ethyl]urea
CID 17087489
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4-methylphenyl)ethyl]urea
CID 87008854
2-amino-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid
CID 115179138
1-(4-methylphenyl)-3-(1-pyridin-4-ylethyl)urea
CID 45147289
1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea
CID 167238820
2,2,2-trifluoro-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetamide
CID 115190137
2-(3,4-dimethoxyphenyl)-3-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanamide
CID 110411045
3,5-dimethyl-1,3-benzoxazol-2-one
CID 13117589
3-methyl-5-(4-methylphenyl)-1,3-benzoxazol-2-one
CID 134527822

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-[(1R)-1-(4-methylphenyl)ethyl]urea?
The IUPAC name of 1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-[(1R)-1-(4-methylphenyl)ethyl]urea (CID 95597501) is 1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-[(1R)-1-(4-methylphenyl)ethyl]urea.
What is the SMILES notation for 1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-[(1R)-1-(4-methylphenyl)ethyl]urea?
The canonical SMILES for 1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-[(1R)-1-(4-methylphenyl)ethyl]urea is Cc1ccc([C@@H](C)NC(=O)Nc2ccc3oc(=O)n(C)c3c2)cc1.
What is the InChIKey of 1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-[(1R)-1-(4-methylphenyl)ethyl]urea?
The InChIKey is ZAWPJRIQRGDLRO-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-11-4-6-13(7-5-11)12(2)19-17(22)20-14-8-9-16-15(10-14)21(3)18(23)24-16/h4-10,12H,1-3H3,(H2,19,20,22)/t12-/m1/s1.
What are the key properties of 1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-[(1R)-1-(4-methylphenyl)ethyl]urea?
1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-[(1R)-1-(4-methylphenyl)ethyl]urea has a molecular weight of 325.37 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-[(1R)-1-(4-methylphenyl)ethyl]urea is sourced from PubChem (CID 95597501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).