N-(1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide

C13H17NO3 — CID 803627

IUPACN-(1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H17NO3/c1-13(2,3)7-12(15)14-9-4-5-10-11(6-9)17-8-16-10/h4-6H,7-8H2,1-3H3,(H,14,15)
InChIKeyPBNQGWUUPOQXLC-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.79
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide

N-(1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide (PubChem CID 803627) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide
PubChem CID803627
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H17NO3/c1-13(2,3)7-12(15)14-9-4-5-10-11(6-9)17-8-16-10/h4-6H,7-8H2,1-3H3,(H,14,15)
InChIKeyPBNQGWUUPOQXLC-UHFFFAOYSA-N
XLogP2.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(1,3-benzodioxol-5-ylamino)-3,3-dimethyl-5-oxopentanoate
CID 3424556
2-amino-N-(1,3-benzodioxol-5-yl)acetamide
CID 22690417
2-[acetyl(tert-butyl)amino]-N-(1,3-benzodioxol-5-yl)acetamide
CID 113166222
N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
CID 8700974
N-(1,3-benzodioxol-5-yl)-3-(3,3-dimethylbutanoylamino)-1-benzofuran-2-carboxamide
CID 7205124
2-[acetyl(methyl)amino]-N-(1,3-benzodioxol-5-yl)acetamide
CID 39087396
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-triethylazanium
CID 2379667
N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide
CID 670795
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetic acid
CID 861495
N-(1,3-benzodioxol-5-yl)nonanamide
CID 5213416
N-(1,3-benzodioxol-5-yl)-2-(dipropylamino)acetamide
CID 34599368
N-(1,3-benzodioxol-5-yl)-2-(4-iodoanilino)acetamide
CID 4806518

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide (CID 803627) is N-(1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide?
The InChIKey is PBNQGWUUPOQXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(2,3)7-12(15)14-9-4-5-10-11(6-9)17-8-16-10/h4-6H,7-8H2,1-3H3,(H,14,15).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide?
N-(1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide has a molecular weight of 235.28 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide is sourced from PubChem (CID 803627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).