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

C14H19NO3 — CID 670795

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H19NO3/c1-14(2,3)7-13(16)15-8-10-4-5-11-12(6-10)18-9-17-11/h4-6H,7-9H2,1-3H3,(H,15,16)
InChIKeyDCKVVEVMZVRVRK-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.47
Rot. Bonds3

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

N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide (PubChem CID 670795) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide
PubChem CID670795
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H19NO3/c1-14(2,3)7-13(16)15-8-10-4-5-11-12(6-10)18-9-17-11/h4-6H,7-9H2,1-3H3,(H,15,16)
InChIKeyDCKVVEVMZVRVRK-UHFFFAOYSA-N
XLogP2.47
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-3-(methylamino)butanamide
CID 110838246
5-(1,3-benzodioxol-5-ylmethylamino)-3,3-dimethyl-5-oxopentanoate
CID 7189349
N-(1,3-benzodioxol-5-ylmethyl)-2-(tert-butylamino)acetamide
CID 27149961
N-(1,3-benzodioxol-5-ylmethyl)-3,5,5-trimethylhexanamide
CID 42728024
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylanilino)acetamide
CID 108998839
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide
CID 795667
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110410345
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenoxy)acetamide
CID 721824
N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanamide
CID 2810954
3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
CID 51051992
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-3,3,3-trifluoro-2-methylpropanamide
CID 79805023

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide (CID 670795) is N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide is CC(C)(C)CC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide?
The InChIKey is DCKVVEVMZVRVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-14(2,3)7-13(16)15-8-10-4-5-11-12(6-10)18-9-17-11/h4-6H,7-9H2,1-3H3,(H,15,16).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide has a molecular weight of 249.31 g/mol, XLogP of 2.47, 3 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-ylmethyl)-3,3-dimethylbutanamide is sourced from PubChem (CID 670795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).