1-methyl-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]urea

C11H13N3O3 — CID 115168436

IUPAC1-methyl-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]urea
SMILESCN(Cc1ccc2oc(=O)n(C)c2c1)C(N)=O
InChIInChI=1S/C11H13N3O3/c1-13(10(12)15)6-7-3-4-9-8(5-7)14(2)11(16)17-9/h3-5H,6H2,1-2H3,(H2,12,15)
InChIKeyNCAATXPEVWHVFD-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.64
Rot. Bonds2

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

1-methyl-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]urea (PubChem CID 115168436) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 1-methyl-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]urea.

Molecular Properties

Compound Name1-methyl-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]urea
PubChem CID115168436
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name1-methyl-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]urea
SMILESCN(Cc1ccc2oc(=O)n(C)c2c1)C(N)=O
InChIInChI=1S/C11H13N3O3/c1-13(10(12)15)6-7-3-4-9-8(5-7)14(2)11(16)17-9/h3-5H,6H2,1-2H3,(H2,12,15)
InChIKeyNCAATXPEVWHVFD-UHFFFAOYSA-N
XLogP0.64
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]carbamoyl bromide
CID 115193812
5-[[bromomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one
CID 115262110
N-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]carbamoyl bromide
CID 115193810
3-methyl-5-[[methyl(methylaminomethyl)amino]methyl]-1,3-benzoxazol-2-one
CID 115227065
5-[[3-chloropropyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one
CID 115215767
3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid
CID 82494222
(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylazanium
CID 143272906
3-methyl-5-[[methyl-[3-(methylamino)propyl]amino]methyl]-1,3-benzoxazol-2-one
CID 115197940
3-methyl-2-oxo-1,3-benzoxazole-5-carboxamide
CID 82491054
2,2-dimethyl-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid
CID 117375661
(E)-5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pent-2-enoic acid
CID 116865969
1-amino-3-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]urea
CID 115192957

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]urea?
The IUPAC name of 1-methyl-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]urea (CID 115168436) is 1-methyl-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]urea.
What is the SMILES notation for 1-methyl-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]urea?
The canonical SMILES for 1-methyl-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]urea is CN(Cc1ccc2oc(=O)n(C)c2c1)C(N)=O.
What is the InChIKey of 1-methyl-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]urea?
The InChIKey is NCAATXPEVWHVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-13(10(12)15)6-7-3-4-9-8(5-7)14(2)11(16)17-9/h3-5H,6H2,1-2H3,(H2,12,15).
What are the key properties of 1-methyl-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]urea?
1-methyl-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]urea has a molecular weight of 235.24 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]urea is sourced from PubChem (CID 115168436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).