N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide

C20H19N3O5 — CID 51116034

IUPACN-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
SMILESCC1(C)Oc2ccc(NC(=O)CCn3[nH]c(=O)c4ccccc4c3=O)cc2O1
InChIInChI=1S/C20H19N3O5/c1-20(2)27-15-8-7-12(11-16(15)28-20)21-17(24)9-10-23-19(26)14-6-4-3-5-13(14)18(25)22-23/h3-8,11H,9-10H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyWNQSILVLYNCHIF-UHFFFAOYSA-N
MW381.39 g/mol
LogP2.23
Rot. Bonds4

About N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide

N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide (PubChem CID 51116034) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide.

Molecular Properties

Compound NameN-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
PubChem CID51116034
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC NameN-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
SMILESCC1(C)Oc2ccc(NC(=O)CCn3[nH]c(=O)c4ccccc4c3=O)cc2O1
InChIInChI=1S/C20H19N3O5/c1-20(2)27-15-8-7-12(11-16(15)28-20)21-17(24)9-10-23-19(26)14-6-4-3-5-13(14)18(25)22-23/h3-8,11H,9-10H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyWNQSILVLYNCHIF-UHFFFAOYSA-N
XLogP2.23
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,5-difluorophenyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 24530023
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CID 78804551
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]propanamide
CID 36544756
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(3,4,5-trimethoxyphenyl)propanamide
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N-(3-cyanophenyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 40671948
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3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
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butyl 4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]benzoate
CID 27844184
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(1-methylpyrazol-3-yl)propanamide
CID 37246021
N-(2-anilinophenyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 112773070
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-fluoro-4-methylphenyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide?
The IUPAC name of N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide (CID 51116034) is N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide.
What is the SMILES notation for N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide?
The canonical SMILES for N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide is CC1(C)Oc2ccc(NC(=O)CCn3[nH]c(=O)c4ccccc4c3=O)cc2O1.
What is the InChIKey of N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide?
The InChIKey is WNQSILVLYNCHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-20(2)27-15-8-7-12(11-16(15)28-20)21-17(24)9-10-23-19(26)14-6-4-3-5-13(14)18(25)22-23/h3-8,11H,9-10H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide?
N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide has a molecular weight of 381.39 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide is sourced from PubChem (CID 51116034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).