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

C12H16N4O3 — CID 115193194

IUPAC1-amino-3-[2-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)propyl]urea
SMILESCC(C)(CNC(=O)NN)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C12H16N4O3/c1-12(2,6-14-10(17)16-13)7-3-4-9-8(5-7)15-11(18)19-9/h3-5H,6,13H2,1-2H3,(H,15,18)(H2,14,16,17)
InChIKeyKAWMWRPYFWCBTH-UHFFFAOYSA-N
MW264.29 g/mol
LogP0.57
Rot. Bonds3

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

1-amino-3-[2-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)propyl]urea (PubChem CID 115193194) has the molecular formula C12H16N4O3 and a molecular weight of 264.29 g/mol. Its IUPAC name is 1-amino-3-[2-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)propyl]urea.

Molecular Properties

Compound Name1-amino-3-[2-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)propyl]urea
PubChem CID115193194
Molecular FormulaC12H16N4O3
Molecular Weight264.29 g/mol
Exact Mass264.12
IUPAC Name1-amino-3-[2-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)propyl]urea
SMILESCC(C)(CNC(=O)NN)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C12H16N4O3/c1-12(2,6-14-10(17)16-13)7-3-4-9-8(5-7)15-11(18)19-9/h3-5H,6,13H2,1-2H3,(H,15,18)(H2,14,16,17)
InChIKeyKAWMWRPYFWCBTH-UHFFFAOYSA-N
XLogP0.57
TPSA113.15 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[2-methyl-1-[2-(methylamino)ethylamino]propan-2-yl]-3H-1,3-benzoxazol-2-one
CID 115196207
5-(2-hydroxypropan-2-yl)-3H-1,3-benzoxazol-2-one
CID 117283453
2-[[2-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)propyl]amino]propanenitrile
CID 115130684
2-oxo-3H-1,3-benzoxazole-5-carbohydrazide
CID 116843327
N',2-dimethyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)propanehydrazide
CID 116847217
5-(2-amino-1,1-difluoro-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 116839450
5-[(2-hydroxy-2-methylpropyl)amino]-3H-1,3-benzoxazol-2-one
CID 83822765
6-[1-(bromomethylamino)-2-methylpropan-2-yl]-3H-1,3-benzoxazol-2-one
CID 115262609
4-tert-butyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)benzamide
CID 38466226
4-tert-butyl-N-[2-oxo-2-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]ethyl]benzamide
CID 38467290
5-(3-amino-3-methylbutanoyl)-3H-1,3-benzoxazol-2-one
CID 116915773
5-[(1-amino-2-methylpropan-2-yl)amino]-3H-1,3-benzoxazol-2-one
CID 115131689

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[2-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)propyl]urea?
The IUPAC name of 1-amino-3-[2-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)propyl]urea (CID 115193194) is 1-amino-3-[2-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)propyl]urea.
What is the SMILES notation for 1-amino-3-[2-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)propyl]urea?
The canonical SMILES for 1-amino-3-[2-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)propyl]urea is CC(C)(CNC(=O)NN)c1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 1-amino-3-[2-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)propyl]urea?
The InChIKey is KAWMWRPYFWCBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-12(2,6-14-10(17)16-13)7-3-4-9-8(5-7)15-11(18)19-9/h3-5H,6,13H2,1-2H3,(H,15,18)(H2,14,16,17).
What are the key properties of 1-amino-3-[2-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)propyl]urea?
1-amino-3-[2-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)propyl]urea has a molecular weight of 264.29 g/mol, XLogP of 0.57, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[2-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)propyl]urea is sourced from PubChem (CID 115193194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).