3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-(2-oxopentan-3-yl)pyrazin-2-one

C18H21N3O4 — CID 22969753

IUPAC3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-(2-oxopentan-3-yl)pyrazin-2-one
SMILESCCC(C(C)=O)n1ccnc(NCC2COc3ccccc3O2)c1=O
InChIInChI=1S/C18H21N3O4/c1-3-14(12(2)22)21-9-8-19-17(18(21)23)20-10-13-11-24-15-6-4-5-7-16(15)25-13/h4-9,13-14H,3,10-11H2,1-2H3,(H,19,20)
InChIKeyPYPJHGOVQOWPTF-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.04
Rot. Bonds6

About 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-(2-oxopentan-3-yl)pyrazin-2-one

3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-(2-oxopentan-3-yl)pyrazin-2-one (PubChem CID 22969753) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-(2-oxopentan-3-yl)pyrazin-2-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-(2-oxopentan-3-yl)pyrazin-2-one
PubChem CID22969753
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-(2-oxopentan-3-yl)pyrazin-2-one
SMILESCCC(C(C)=O)n1ccnc(NCC2COc3ccccc3O2)c1=O
InChIInChI=1S/C18H21N3O4/c1-3-14(12(2)22)21-9-8-19-17(18(21)23)20-10-13-11-24-15-6-4-5-7-16(15)25-13/h4-9,13-14H,3,10-11H2,1-2H3,(H,19,20)
InChIKeyPYPJHGOVQOWPTF-UHFFFAOYSA-N
XLogP2.04
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidin-2-amine
CID 3403878
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyridine-2-carboxamide
CID 47005050
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]acetamide
CID 95343146
(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 30606582
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-(1-methylimidazol-2-yl)pyridazin-3-amine
CID 56743334
(2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 8872847
4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 45166756
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3,3,3-trifluoro-2-methylpropanamide
CID 79793283
(2S)-2-(1-cyclopropylimidazol-2-yl)sulfanyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 36834661
(2R)-2-acetamido-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbutanamide
CID 41012966
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,2-oxazol-5-yl)urea
CID 108814200

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-(2-oxopentan-3-yl)pyrazin-2-one?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-(2-oxopentan-3-yl)pyrazin-2-one (CID 22969753) is 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-(2-oxopentan-3-yl)pyrazin-2-one.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-(2-oxopentan-3-yl)pyrazin-2-one?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-(2-oxopentan-3-yl)pyrazin-2-one is CCC(C(C)=O)n1ccnc(NCC2COc3ccccc3O2)c1=O.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-(2-oxopentan-3-yl)pyrazin-2-one?
The InChIKey is PYPJHGOVQOWPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-3-14(12(2)22)21-9-8-19-17(18(21)23)20-10-13-11-24-15-6-4-5-7-16(15)25-13/h4-9,13-14H,3,10-11H2,1-2H3,(H,19,20).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-(2-oxopentan-3-yl)pyrazin-2-one?
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-(2-oxopentan-3-yl)pyrazin-2-one has a molecular weight of 343.38 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-(2-oxopentan-3-yl)pyrazin-2-one is sourced from PubChem (CID 22969753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).