2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-4-methylsulfanylbutanamide

C16H24N2O3S — CID 74694907

IUPAC2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-4-methylsulfanylbutanamide
SMILESCSCCC(N)C(=O)N(C)C(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C16H24N2O3S/c1-11(18(2)16(19)13(17)6-7-22-3)8-12-4-5-14-15(9-12)21-10-20-14/h4-5,9,11,13H,6-8,10,17H2,1-3H3
InChIKeyUZXAEJBJYBGKGR-UHFFFAOYSA-N
MW324.45 g/mol
LogP1.89
Rot. Bonds7

About 2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-4-methylsulfanylbutanamide

2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-4-methylsulfanylbutanamide (PubChem CID 74694907) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-4-methylsulfanylbutanamide
PubChem CID74694907
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-4-methylsulfanylbutanamide
SMILESCSCCC(N)C(=O)N(C)C(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C16H24N2O3S/c1-11(18(2)16(19)13(17)6-7-22-3)8-12-4-5-14-15(9-12)21-10-20-14/h4-5,9,11,13H,6-8,10,17H2,1-3H3
InChIKeyUZXAEJBJYBGKGR-UHFFFAOYSA-N
XLogP1.89
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-4-methylsulfanylbutanamide?
The IUPAC name of 2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-4-methylsulfanylbutanamide (CID 74694907) is 2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-4-methylsulfanylbutanamide.
What is the SMILES notation for 2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-4-methylsulfanylbutanamide?
The canonical SMILES for 2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-4-methylsulfanylbutanamide is CSCCC(N)C(=O)N(C)C(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-4-methylsulfanylbutanamide?
The InChIKey is UZXAEJBJYBGKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-11(18(2)16(19)13(17)6-7-22-3)8-12-4-5-14-15(9-12)21-10-20-14/h4-5,9,11,13H,6-8,10,17H2,1-3H3.
What are the key properties of 2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-4-methylsulfanylbutanamide?
2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-4-methylsulfanylbutanamide has a molecular weight of 324.45 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-4-methylsulfanylbutanamide is sourced from PubChem (CID 74694907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).