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

C16H22N2O4 — CID 78800990

IUPAC2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-N,3-dimethylbutanamide
SMILESCC(=O)NC(C(=O)N(C)Cc1ccc2c(c1)OCO2)C(C)C
InChIInChI=1S/C16H22N2O4/c1-10(2)15(17-11(3)19)16(20)18(4)8-12-5-6-13-14(7-12)22-9-21-13/h5-7,10,15H,8-9H2,1-4H3,(H,17,19)
InChIKeyZJAACOPMNIFVEM-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.53
Rot. Bonds5

About 2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-N,3-dimethylbutanamide

2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-N,3-dimethylbutanamide (PubChem CID 78800990) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-N,3-dimethylbutanamide.

Molecular Properties

Compound Name2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-N,3-dimethylbutanamide
PubChem CID78800990
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-N,3-dimethylbutanamide
SMILESCC(=O)NC(C(=O)N(C)Cc1ccc2c(c1)OCO2)C(C)C
InChIInChI=1S/C16H22N2O4/c1-10(2)15(17-11(3)19)16(20)18(4)8-12-5-6-13-14(7-12)22-9-21-13/h5-7,10,15H,8-9H2,1-4H3,(H,17,19)
InChIKeyZJAACOPMNIFVEM-UHFFFAOYSA-N
XLogP1.53
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[2-(1,3-benzodioxol-5-ylmethylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 24637396
3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-oxobutanoic acid
CID 64896499
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)sulfonylamino]-N,3-dimethylbutanamide
CID 39952464
(2S)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N,4-dimethylpentanamide;hydrochloride
CID 119690339
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenoxy)-N-methylpropanamide
CID 42116222
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenoxy)-N-methylpropanamide
CID 42116226
2-acetamido-N-[(6-methoxynaphthalen-2-yl)methyl]-N,3-dimethylbutanamide
CID 18116972
2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-methylbutanoic acid
CID 119348408
4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpentanamide;hydrochloride
CID 120559274
2-acetamido-N-[(4-cyanophenyl)methyl]-N,3-dimethylbutanamide
CID 134054757
(2R)-2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-methylpropanamide
CID 2485208
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromo-4-chlorophenoxy)-N-methylpropanamide
CID 55543951

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-N,3-dimethylbutanamide?
The IUPAC name of 2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-N,3-dimethylbutanamide (CID 78800990) is 2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-N,3-dimethylbutanamide.
What is the SMILES notation for 2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-N,3-dimethylbutanamide?
The canonical SMILES for 2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-N,3-dimethylbutanamide is CC(=O)NC(C(=O)N(C)Cc1ccc2c(c1)OCO2)C(C)C.
What is the InChIKey of 2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-N,3-dimethylbutanamide?
The InChIKey is ZJAACOPMNIFVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-10(2)15(17-11(3)19)16(20)18(4)8-12-5-6-13-14(7-12)22-9-21-13/h5-7,10,15H,8-9H2,1-4H3,(H,17,19).
What are the key properties of 2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-N,3-dimethylbutanamide?
2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-N,3-dimethylbutanamide has a molecular weight of 306.36 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-N,3-dimethylbutanamide is sourced from PubChem (CID 78800990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).