N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylpropanamide

C21H21N3O5 — CID 55379554

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylpropanamide
SMILESCN(CC1COc2ccccc2O1)C(=O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C21H21N3O5/c1-23(12-14-13-28-17-8-4-5-9-18(17)29-14)19(25)10-11-24-21(27)16-7-3-2-6-15(16)20(26)22-24/h2-9,14H,10-13H2,1H3,(H,22,26)
InChIKeyWSDIPUILOXIJIU-UHFFFAOYSA-N
MW395.42 g/mol
LogP1.38
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylpropanamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylpropanamide (PubChem CID 55379554) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylpropanamide
PubChem CID55379554
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylpropanamide
SMILESCN(CC1COc2ccccc2O1)C(=O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C21H21N3O5/c1-23(12-14-13-28-17-8-4-5-9-18(17)29-14)19(25)10-11-24-21(27)16-7-3-2-6-15(16)20(26)22-24/h2-9,14H,10-13H2,1H3,(H,22,26)
InChIKeyWSDIPUILOXIJIU-UHFFFAOYSA-N
XLogP1.38
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 2450411
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide
CID 31983958
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-(thiophen-2-ylmethyl)propanamide
CID 18195079
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-pyrazol-1-ylbutanamide
CID 94821663
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-oxo-3-phenylphthalazine-1-carboxamide
CID 17450157
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
CID 27793935
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-piperidin-4-ylpropanamide;hydrochloride
CID 119442716
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4R)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-N-methylacetamide
CID 51934843
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-N-methylacetamide
CID 99994544
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide
CID 30657093
N-(3-amino-4-methylpentyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylpropanamide;hydrochloride
CID 119659171
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,3-dimethylbutanamide
CID 64679217

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylpropanamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylpropanamide (CID 55379554) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylpropanamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylpropanamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylpropanamide is CN(CC1COc2ccccc2O1)C(=O)CCn1[nH]c(=O)c2ccccc2c1=O.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylpropanamide?
The InChIKey is WSDIPUILOXIJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-23(12-14-13-28-17-8-4-5-9-18(17)29-14)19(25)10-11-24-21(27)16-7-3-2-6-15(16)20(26)22-24/h2-9,14H,10-13H2,1H3,(H,22,26).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylpropanamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylpropanamide has a molecular weight of 395.42 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylpropanamide is sourced from PubChem (CID 55379554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).