N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N,2,2-trimethylpropanamide

C16H23NO3 — CID 166468601

IUPACN-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N,2,2-trimethylpropanamide
SMILESCC(Cc1ccc2c(c1)OCO2)N(C)C(=O)C(C)(C)C
InChIInChI=1S/C16H23NO3/c1-11(17(5)15(18)16(2,3)4)8-12-6-7-13-14(9-12)20-10-19-13/h6-7,9,11H,8,10H2,1-5H3
InChIKeyMCCCMNWTKSKZPO-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.85
Rot. Bonds3

About N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N,2,2-trimethylpropanamide

N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N,2,2-trimethylpropanamide (PubChem CID 166468601) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N,2,2-trimethylpropanamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N,2,2-trimethylpropanamide
PubChem CID166468601
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N,2,2-trimethylpropanamide
SMILESCC(Cc1ccc2c(c1)OCO2)N(C)C(=O)C(C)(C)C
InChIInChI=1S/C16H23NO3/c1-11(17(5)15(18)16(2,3)4)8-12-6-7-13-14(9-12)20-10-19-13/h6-7,9,11H,8,10H2,1-5H3
InChIKeyMCCCMNWTKSKZPO-UHFFFAOYSA-N
XLogP2.85
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-3-methoxy-N,3-dimethylbutanamide
CID 167310088
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-3-hydroxy-N-methylpropanamide
CID 166468308
2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbutanamide
CID 170289986
N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-2,2-dimethylpropanamide
CID 166468503
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-1-tert-butyl-N-methylazetidine-3-carboxamide
CID 166468659
tert-butyl 4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoate
CID 166468350
1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
CID 551630
2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N,4-dimethylpentanamide
CID 169286663
(3S)-3-amino-4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoic acid
CID 167310185
2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-4-methylsulfanylbutanamide
CID 74694907
(2S)-2-amino-N-[(2R)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-4-methylsulfanylbutanamide
CID 40543883
[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl 2-(dimethylamino)acetate
CID 166468611

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N,2,2-trimethylpropanamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N,2,2-trimethylpropanamide (CID 166468601) is N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N,2,2-trimethylpropanamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N,2,2-trimethylpropanamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N,2,2-trimethylpropanamide is CC(Cc1ccc2c(c1)OCO2)N(C)C(=O)C(C)(C)C.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N,2,2-trimethylpropanamide?
The InChIKey is MCCCMNWTKSKZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11(17(5)15(18)16(2,3)4)8-12-6-7-13-14(9-12)20-10-19-13/h6-7,9,11H,8,10H2,1-5H3.
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N,2,2-trimethylpropanamide?
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N,2,2-trimethylpropanamide has a molecular weight of 277.36 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N,2,2-trimethylpropanamide is sourced from PubChem (CID 166468601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).