4-(methylamino)-N-(2-oxo-3H-1,3-benzoxazol-6-yl)butanamide

C12H15N3O3 — CID 110838149

IUPAC4-(methylamino)-N-(2-oxo-3H-1,3-benzoxazol-6-yl)butanamide
SMILESCNCCCC(=O)Nc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H15N3O3/c1-13-6-2-3-11(16)14-8-4-5-9-10(7-8)18-12(17)15-9/h4-5,7,13H,2-3,6H2,1H3,(H,14,16)(H,15,17)
InChIKeyWQWHBWXUBMAPPO-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.06
Rot. Bonds5

About 4-(methylamino)-N-(2-oxo-3H-1,3-benzoxazol-6-yl)butanamide

4-(methylamino)-N-(2-oxo-3H-1,3-benzoxazol-6-yl)butanamide (PubChem CID 110838149) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-(methylamino)-N-(2-oxo-3H-1,3-benzoxazol-6-yl)butanamide.

Molecular Properties

Compound Name4-(methylamino)-N-(2-oxo-3H-1,3-benzoxazol-6-yl)butanamide
PubChem CID110838149
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name4-(methylamino)-N-(2-oxo-3H-1,3-benzoxazol-6-yl)butanamide
SMILESCNCCCC(=O)Nc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H15N3O3/c1-13-6-2-3-11(16)14-8-4-5-9-10(7-8)18-12(17)15-9/h4-5,7,13H,2-3,6H2,1H3,(H,14,16)(H,15,17)
InChIKeyWQWHBWXUBMAPPO-UHFFFAOYSA-N
XLogP1.06
TPSA87.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(2-oxo-3H-1,3-benzoxazol-6-yl)propanamide
CID 11543243
methyl 4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoate
CID 110662078
2-hydroxy-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
CID 83820376
N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-sulfanylacetamide
CID 115166967
5-(4-fluorophenyl)-5-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)pentanamide
CID 110616402
3-(4-methylphenyl)-N-(2-oxo-3H-1,3-benzoxazol-6-yl)propanamide
CID 110616374
4-(2-methylphenyl)-4-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)butanamide
CID 110608184
3-(4-methylphenyl)sulfonyl-N-(2-oxo-3H-1,3-benzoxazol-6-yl)propanamide
CID 110616370
2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)propanamide
CID 115175381
4-[bis[4-oxo-4-[(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)amino]butyl]amino]-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)butanamide
CID 59742481
2-(4-fluorophenoxy)-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
CID 110662130
7-amino-N-(2-oxo-3H-1,3-benzoxazol-5-yl)heptanamide;hydrochloride
CID 119709871

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-N-(2-oxo-3H-1,3-benzoxazol-6-yl)butanamide?
The IUPAC name of 4-(methylamino)-N-(2-oxo-3H-1,3-benzoxazol-6-yl)butanamide (CID 110838149) is 4-(methylamino)-N-(2-oxo-3H-1,3-benzoxazol-6-yl)butanamide.
What is the SMILES notation for 4-(methylamino)-N-(2-oxo-3H-1,3-benzoxazol-6-yl)butanamide?
The canonical SMILES for 4-(methylamino)-N-(2-oxo-3H-1,3-benzoxazol-6-yl)butanamide is CNCCCC(=O)Nc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 4-(methylamino)-N-(2-oxo-3H-1,3-benzoxazol-6-yl)butanamide?
The InChIKey is WQWHBWXUBMAPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-13-6-2-3-11(16)14-8-4-5-9-10(7-8)18-12(17)15-9/h4-5,7,13H,2-3,6H2,1H3,(H,14,16)(H,15,17).
What are the key properties of 4-(methylamino)-N-(2-oxo-3H-1,3-benzoxazol-6-yl)butanamide?
4-(methylamino)-N-(2-oxo-3H-1,3-benzoxazol-6-yl)butanamide has a molecular weight of 249.27 g/mol, XLogP of 1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-N-(2-oxo-3H-1,3-benzoxazol-6-yl)butanamide is sourced from PubChem (CID 110838149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).