1,3-dimethyl-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea

C11H13N3O3 — CID 115169282

IUPAC1,3-dimethyl-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea
SMILESCNC(=O)N(C)Cc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C11H13N3O3/c1-12-10(15)14(2)6-7-3-4-8-9(5-7)17-11(16)13-8/h3-5H,6H2,1-2H3,(H,12,15)(H,13,16)
InChIKeyJGLGMYBULDARNE-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.89
Rot. Bonds2

About 1,3-dimethyl-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea

1,3-dimethyl-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea (PubChem CID 115169282) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 1,3-dimethyl-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea.

Molecular Properties

Compound Name1,3-dimethyl-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea
PubChem CID115169282
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name1,3-dimethyl-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea
SMILESCNC(=O)N(C)Cc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C11H13N3O3/c1-12-10(15)14(2)6-7-3-4-8-9(5-7)17-11(16)13-8/h3-5H,6H2,1-2H3,(H,12,15)(H,13,16)
InChIKeyJGLGMYBULDARNE-UHFFFAOYSA-N
XLogP0.89
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-N-methyl-N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]propanamide
CID 115140837
6-[[methyl(3-oxobutyl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115235843
2-[methyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]amino]acetamide
CID 115260032
1-methyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea
CID 115169173
6-[[methyl-[4-(methylamino)butyl]amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115202062
N-methyl-2-oxo-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]propanamide
CID 115175819
6-[[2,3-dihydroxypropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115122241
6-[[2-aminopropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115196705
1-(1,3-benzoxazol-6-ylmethyl)-1,3-dimethylurea
CID 115169274
N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide
CID 110786460
6-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115216444
2-methyl-N-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]propanamide
CID 110792023

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea?
The IUPAC name of 1,3-dimethyl-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea (CID 115169282) is 1,3-dimethyl-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea.
What is the SMILES notation for 1,3-dimethyl-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea?
The canonical SMILES for 1,3-dimethyl-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea is CNC(=O)N(C)Cc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 1,3-dimethyl-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea?
The InChIKey is JGLGMYBULDARNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-12-10(15)14(2)6-7-3-4-8-9(5-7)17-11(16)13-8/h3-5H,6H2,1-2H3,(H,12,15)(H,13,16).
What are the key properties of 1,3-dimethyl-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea?
1,3-dimethyl-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea has a molecular weight of 235.24 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea is sourced from PubChem (CID 115169282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).