5-(1,3-benzodioxol-5-ylmethylamino)-1-methylpyridin-2-one

C14H14N2O3 — CID 54866066

IUPAC5-(1,3-benzodioxol-5-ylmethylamino)-1-methylpyridin-2-one
SMILESCn1cc(NCc2ccc3c(c2)OCO3)ccc1=O
InChIInChI=1S/C14H14N2O3/c1-16-8-11(3-5-14(16)17)15-7-10-2-4-12-13(6-10)19-9-18-12/h2-6,8,15H,7,9H2,1H3
InChIKeyXAKCEKJLVPEQOD-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.73
Rot. Bonds3

About 5-(1,3-benzodioxol-5-ylmethylamino)-1-methylpyridin-2-one

5-(1,3-benzodioxol-5-ylmethylamino)-1-methylpyridin-2-one (PubChem CID 54866066) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylamino)-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethylamino)-1-methylpyridin-2-one
PubChem CID54866066
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name5-(1,3-benzodioxol-5-ylmethylamino)-1-methylpyridin-2-one
SMILESCn1cc(NCc2ccc3c(c2)OCO3)ccc1=O
InChIInChI=1S/C14H14N2O3/c1-16-8-11(3-5-14(16)17)15-7-10-2-4-12-13(6-10)19-9-18-12/h2-6,8,15H,7,9H2,1H3
InChIKeyXAKCEKJLVPEQOD-UHFFFAOYSA-N
XLogP1.73
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-methylpyridin-2-one
CID 60932086
1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(1-methyl-6-oxo-3-pyridinyl)urea
CID 71938105
5-[(4-hydroxyphenyl)methylamino]-1-methylpyridin-2-one
CID 54866090
N-[(1-methyl-6-oxo-3-pyridinyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110730602
5-[(1,3-benzodioxol-5-ylamino)methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 28619927
N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-methylaniline
CID 720553
1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride
CID 54605734
N-(1,3-benzodioxol-5-ylmethyl)-4-morpholin-4-ylaniline
CID 755929
N-[(4-tert-butylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 4789444
N-[3-(1,3-benzodioxol-5-ylmethylamino)phenyl]acetamide
CID 43088004
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4-nitropyrazol-3-amine
CID 103079898
5-[(3-ethoxyphenyl)methylamino]-1-methylpyridin-2-one
CID 54866082

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethylamino)-1-methylpyridin-2-one?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylamino)-1-methylpyridin-2-one (CID 54866066) is 5-(1,3-benzodioxol-5-ylmethylamino)-1-methylpyridin-2-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylamino)-1-methylpyridin-2-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylamino)-1-methylpyridin-2-one is Cn1cc(NCc2ccc3c(c2)OCO3)ccc1=O.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylamino)-1-methylpyridin-2-one?
The InChIKey is XAKCEKJLVPEQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-16-8-11(3-5-14(16)17)15-7-10-2-4-12-13(6-10)19-9-18-12/h2-6,8,15H,7,9H2,1H3.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethylamino)-1-methylpyridin-2-one?
5-(1,3-benzodioxol-5-ylmethylamino)-1-methylpyridin-2-one has a molecular weight of 258.28 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethylamino)-1-methylpyridin-2-one is sourced from PubChem (CID 54866066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).