3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-(2-ethoxyethyl)benzamide

C19H23N3O4 — CID 51126854

IUPAC3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-(2-ethoxyethyl)benzamide
SMILESCCOCCNC(=O)c1cccc(N2NC(=O)C3CC=CCC3C2=O)c1
InChIInChI=1S/C19H23N3O4/c1-2-26-11-10-20-17(23)13-6-5-7-14(12-13)22-19(25)16-9-4-3-8-15(16)18(24)21-22/h3-7,12,15-16H,2,8-11H2,1H3,(H,20,23)(H,21,24)
InChIKeyHTOAPYHHFYEHBH-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.41
Rot. Bonds6

About 3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-(2-ethoxyethyl)benzamide

3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-(2-ethoxyethyl)benzamide (PubChem CID 51126854) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-(2-ethoxyethyl)benzamide.

Molecular Properties

Compound Name3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-(2-ethoxyethyl)benzamide
PubChem CID51126854
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-(2-ethoxyethyl)benzamide
SMILESCCOCCNC(=O)c1cccc(N2NC(=O)C3CC=CCC3C2=O)c1
InChIInChI=1S/C19H23N3O4/c1-2-26-11-10-20-17(23)13-6-5-7-14(12-13)22-19(25)16-9-4-3-8-15(16)18(24)21-22/h3-7,12,15-16H,2,8-11H2,1H3,(H,20,23)(H,21,24)
InChIKeyHTOAPYHHFYEHBH-UHFFFAOYSA-N
XLogP1.41
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-(3,3-diphenylpropyl)benzamide
CID 60596190
3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-prop-2-enylbenzamide
CID 51095298
3-[(4aS,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(3-chlorophenyl)methyl]benzamide
CID 97011153
3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(3-chlorophenyl)methyl]benzamide
CID 97011150
3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 95352183
3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-naphthalen-1-ylbenzamide
CID 60596178
3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzamide
CID 95343299
cycloheptyl 3-[(4aR,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]benzoate
CID 95161436
3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 100834620
3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
CID 75448123
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenylethyl)benzamide
CID 98093023
(4aS,8aS)-3-[3-[(2S)-2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione
CID 95350767

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-(2-ethoxyethyl)benzamide?
The IUPAC name of 3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-(2-ethoxyethyl)benzamide (CID 51126854) is 3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-(2-ethoxyethyl)benzamide.
What is the SMILES notation for 3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-(2-ethoxyethyl)benzamide?
The canonical SMILES for 3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-(2-ethoxyethyl)benzamide is CCOCCNC(=O)c1cccc(N2NC(=O)C3CC=CCC3C2=O)c1.
What is the InChIKey of 3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-(2-ethoxyethyl)benzamide?
The InChIKey is HTOAPYHHFYEHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-2-26-11-10-20-17(23)13-6-5-7-14(12-13)22-19(25)16-9-4-3-8-15(16)18(24)21-22/h3-7,12,15-16H,2,8-11H2,1H3,(H,20,23)(H,21,24).
What are the key properties of 3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-(2-ethoxyethyl)benzamide?
3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-(2-ethoxyethyl)benzamide has a molecular weight of 357.41 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-(2-ethoxyethyl)benzamide is sourced from PubChem (CID 51126854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).