4-amino-N-(1,3-benzoxazol-6-yl)-N,2-dimethylbutanamide

C13H17N3O2 — CID 115155993

IUPAC4-amino-N-(1,3-benzoxazol-6-yl)-N,2-dimethylbutanamide
SMILESCC(CCN)C(=O)N(C)c1ccc2ncoc2c1
InChIInChI=1S/C13H17N3O2/c1-9(5-6-14)13(17)16(2)10-3-4-11-12(7-10)18-8-15-11/h3-4,7-9H,5-6,14H2,1-2H3
InChIKeyVNHHIHSHAJFTCW-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.78
Rot. Bonds4

About 4-amino-N-(1,3-benzoxazol-6-yl)-N,2-dimethylbutanamide

4-amino-N-(1,3-benzoxazol-6-yl)-N,2-dimethylbutanamide (PubChem CID 115155993) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 4-amino-N-(1,3-benzoxazol-6-yl)-N,2-dimethylbutanamide.

Molecular Properties

Compound Name4-amino-N-(1,3-benzoxazol-6-yl)-N,2-dimethylbutanamide
PubChem CID115155993
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name4-amino-N-(1,3-benzoxazol-6-yl)-N,2-dimethylbutanamide
SMILESCC(CCN)C(=O)N(C)c1ccc2ncoc2c1
InChIInChI=1S/C13H17N3O2/c1-9(5-6-14)13(17)16(2)10-3-4-11-12(7-10)18-8-15-11/h3-4,7-9H,5-6,14H2,1-2H3
InChIKeyVNHHIHSHAJFTCW-UHFFFAOYSA-N
XLogP1.78
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-[1,3-benzoxazol-6-yl(methyl)amino]-4-oxobutanoic acid
CID 115181281
4-[1,3-benzoxazol-6-yl(methyl)amino]-2-methyl-4-oxobutanoic acid
CID 115165031
1-(aminomethyl)-N-(1,3-benzoxazol-6-yl)-N-methylcyclopropane-1-carboxamide
CID 115182634
4-amino-1-[1,3-benzoxazol-6-yl(methyl)amino]butan-2-ol
CID 117039134
4-amino-N-(1,3-benzoxazol-6-yl)-N,3,3-trimethylbutanamide
CID 115157280
2-N-(1,3-benzoxazol-6-yl)-2-N-methylpropane-1,2-diamine
CID 117039932
4-amino-N-(4-fluorophenyl)-N,2-dimethylbutanamide
CID 80543840
4-amino-N-(3,4-dihydro-2H-chromen-6-yl)-N,2-dimethylbutanamide
CID 115155987
4-amino-N-(4-ethoxy-3-fluorophenyl)-N,2-dimethylbutanamide
CID 115155974
N'-(1,3-benzoxazol-6-yl)-N'-methylbutane-1,4-diamine
CID 115201146
methyl 2-[1,3-benzoxazol-6-yl(methyl)amino]acetate
CID 115232814
3-[1,3-benzoxazol-6-yl(methyl)amino]-3-methylbutanoic acid
CID 117042368

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(1,3-benzoxazol-6-yl)-N,2-dimethylbutanamide?
The IUPAC name of 4-amino-N-(1,3-benzoxazol-6-yl)-N,2-dimethylbutanamide (CID 115155993) is 4-amino-N-(1,3-benzoxazol-6-yl)-N,2-dimethylbutanamide.
What is the SMILES notation for 4-amino-N-(1,3-benzoxazol-6-yl)-N,2-dimethylbutanamide?
The canonical SMILES for 4-amino-N-(1,3-benzoxazol-6-yl)-N,2-dimethylbutanamide is CC(CCN)C(=O)N(C)c1ccc2ncoc2c1.
What is the InChIKey of 4-amino-N-(1,3-benzoxazol-6-yl)-N,2-dimethylbutanamide?
The InChIKey is VNHHIHSHAJFTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-9(5-6-14)13(17)16(2)10-3-4-11-12(7-10)18-8-15-11/h3-4,7-9H,5-6,14H2,1-2H3.
What are the key properties of 4-amino-N-(1,3-benzoxazol-6-yl)-N,2-dimethylbutanamide?
4-amino-N-(1,3-benzoxazol-6-yl)-N,2-dimethylbutanamide has a molecular weight of 247.30 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(1,3-benzoxazol-6-yl)-N,2-dimethylbutanamide is sourced from PubChem (CID 115155993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).