N-[1-(1,3-benzodioxol-5-yl)-1-oxopentan-2-yl]-N-methylacetamide

C15H19NO4 — CID 165362037

IUPACN-[1-(1,3-benzodioxol-5-yl)-1-oxopentan-2-yl]-N-methylacetamide
SMILESCCCC(C(=O)c1ccc2c(c1)OCO2)N(C)C(C)=O
InChIInChI=1S/C15H19NO4/c1-4-5-12(16(3)10(2)17)15(18)11-6-7-13-14(8-11)20-9-19-13/h6-8,12H,4-5,9H2,1-3H3
InChIKeyYEFDSHSTMSDFFO-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.24
Rot. Bonds5

About N-[1-(1,3-benzodioxol-5-yl)-1-oxopentan-2-yl]-N-methylacetamide

N-[1-(1,3-benzodioxol-5-yl)-1-oxopentan-2-yl]-N-methylacetamide (PubChem CID 165362037) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)-1-oxopentan-2-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)-1-oxopentan-2-yl]-N-methylacetamide
PubChem CID165362037
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)-1-oxopentan-2-yl]-N-methylacetamide
SMILESCCCC(C(=O)c1ccc2c(c1)OCO2)N(C)C(C)=O
InChIInChI=1S/C15H19NO4/c1-4-5-12(16(3)10(2)17)15(18)11-6-7-13-14(8-11)20-9-19-13/h6-8,12H,4-5,9H2,1-3H3
InChIKeyYEFDSHSTMSDFFO-UHFFFAOYSA-N
XLogP2.24
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-[methyl(propyl)amino]pentan-1-one
CID 165361550
1-(1,3-benzodioxol-5-yl)-2-bromopentan-1-one
CID 71313695
1-(1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one;hydrochloride
CID 71750183
1-(1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one;methane
CID 117065179
2-amino-N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpentanamide
CID 168990288
N-[(2R)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpropanamide
CID 168989712
(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione
CID 132529759
1-(1,3-benzodioxol-5-yl)-2-(2,2,3,3,4,4,5,5-octamethylpyrrolidin-1-yl)pentan-1-one;methane
CID 117065155
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one;hydrochloride
CID 112500420
1-(1,3-benzodioxol-5-yl)-2-(cyclohexylamino)pentan-1-one;hydrochloride
CID 175663269
N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethylazetidine-3-carboxamide;propane
CID 168989795
N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide
CID 168989710

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)-1-oxopentan-2-yl]-N-methylacetamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)-1-oxopentan-2-yl]-N-methylacetamide (CID 165362037) is N-[1-(1,3-benzodioxol-5-yl)-1-oxopentan-2-yl]-N-methylacetamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)-1-oxopentan-2-yl]-N-methylacetamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)-1-oxopentan-2-yl]-N-methylacetamide is CCCC(C(=O)c1ccc2c(c1)OCO2)N(C)C(C)=O.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)-1-oxopentan-2-yl]-N-methylacetamide?
The InChIKey is YEFDSHSTMSDFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-4-5-12(16(3)10(2)17)15(18)11-6-7-13-14(8-11)20-9-19-13/h6-8,12H,4-5,9H2,1-3H3.
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)-1-oxopentan-2-yl]-N-methylacetamide?
N-[1-(1,3-benzodioxol-5-yl)-1-oxopentan-2-yl]-N-methylacetamide has a molecular weight of 277.32 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)-1-oxopentan-2-yl]-N-methylacetamide is sourced from PubChem (CID 165362037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).