3-amino-N-(1,3-benzoxazol-6-yl)-3-methylbutanamide

C12H15N3O2 — CID 115154852

IUPAC3-amino-N-(1,3-benzoxazol-6-yl)-3-methylbutanamide
SMILESCC(C)(N)CC(=O)Nc1ccc2ncoc2c1
InChIInChI=1S/C12H15N3O2/c1-12(2,13)6-11(16)15-8-3-4-9-10(5-8)17-7-14-9/h3-5,7H,6,13H2,1-2H3,(H,15,16)
InChIKeyKPZRRCHJYFYFGZ-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.89
Rot. Bonds3

About 3-amino-N-(1,3-benzoxazol-6-yl)-3-methylbutanamide

3-amino-N-(1,3-benzoxazol-6-yl)-3-methylbutanamide (PubChem CID 115154852) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-amino-N-(1,3-benzoxazol-6-yl)-3-methylbutanamide.

Molecular Properties

Compound Name3-amino-N-(1,3-benzoxazol-6-yl)-3-methylbutanamide
PubChem CID115154852
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name3-amino-N-(1,3-benzoxazol-6-yl)-3-methylbutanamide
SMILESCC(C)(N)CC(=O)Nc1ccc2ncoc2c1
InChIInChI=1S/C12H15N3O2/c1-12(2,13)6-11(16)15-8-3-4-9-10(5-8)17-7-14-9/h3-5,7H,6,13H2,1-2H3,(H,15,16)
InChIKeyKPZRRCHJYFYFGZ-UHFFFAOYSA-N
XLogP1.89
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzoxazol-6-yl)butanamide
CID 110728829
N-(1,3-benzoxazol-6-yl)acetamide
CID 54228397
4-amino-N-(1,3-benzoxazol-6-yl)-2,2-dimethylbutanamide
CID 115156904
3-amino-1-(1,3-benzoxazol-6-yl)-3-methylbutan-1-one
CID 116915763
methyl 4-(1,3-benzoxazol-6-ylamino)-4-oxobutanoate
CID 110728836
1,3-benzoxazol-6-ylcarbamic acid
CID 115170663
2-amino-4-(1,3-benzoxazol-6-ylamino)-4-oxobutanoic acid
CID 115180959
N-(1,3-benzoxazol-6-yl)-2-(2-methoxyphenoxy)acetamide
CID 110728880
3-amino-N-(1,3-benzoxazol-6-yl)-2-methylpropanamide
CID 115153507
N-(1,3-benzoxazol-6-yl)-2-(4-fluorophenyl)acetamide
CID 110728862
1-(1,3-benzoxazol-6-yl)-3-propylurea
CID 110748641
N-(1,3-benzoxazol-6-yl)-4-(methylamino)benzamide
CID 115161080

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1,3-benzoxazol-6-yl)-3-methylbutanamide?
The IUPAC name of 3-amino-N-(1,3-benzoxazol-6-yl)-3-methylbutanamide (CID 115154852) is 3-amino-N-(1,3-benzoxazol-6-yl)-3-methylbutanamide.
What is the SMILES notation for 3-amino-N-(1,3-benzoxazol-6-yl)-3-methylbutanamide?
The canonical SMILES for 3-amino-N-(1,3-benzoxazol-6-yl)-3-methylbutanamide is CC(C)(N)CC(=O)Nc1ccc2ncoc2c1.
What is the InChIKey of 3-amino-N-(1,3-benzoxazol-6-yl)-3-methylbutanamide?
The InChIKey is KPZRRCHJYFYFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-12(2,13)6-11(16)15-8-3-4-9-10(5-8)17-7-14-9/h3-5,7H,6,13H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-N-(1,3-benzoxazol-6-yl)-3-methylbutanamide?
3-amino-N-(1,3-benzoxazol-6-yl)-3-methylbutanamide has a molecular weight of 233.27 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1,3-benzoxazol-6-yl)-3-methylbutanamide is sourced from PubChem (CID 115154852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).