N'-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoyl]-4-ethoxybenzohydrazide

C21H20BrN3O5 — CID 30436437

IUPACN'-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoyl]-4-ethoxybenzohydrazide
SMILESCCOc1ccc(C(=O)NNC(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)cc1
InChIInChI=1S/C21H20BrN3O5/c1-2-30-15-8-5-13(6-9-15)19(27)24-23-18(26)4-3-11-25-20(28)16-10-7-14(22)12-17(16)21(25)29/h5-10,12H,2-4,11H2,1H3,(H,23,26)(H,24,27)
InChIKeyAQJDLSFENRYWPU-UHFFFAOYSA-N
MW474.31 g/mol
LogP2.69
Rot. Bonds7

About N'-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoyl]-4-ethoxybenzohydrazide

N'-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoyl]-4-ethoxybenzohydrazide (PubChem CID 30436437) has the molecular formula C21H20BrN3O5 and a molecular weight of 474.31 g/mol. Its IUPAC name is N'-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoyl]-4-ethoxybenzohydrazide.

Molecular Properties

Compound NameN'-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoyl]-4-ethoxybenzohydrazide
PubChem CID30436437
Molecular FormulaC21H20BrN3O5
Molecular Weight474.31 g/mol
Exact Mass473.06
IUPAC NameN'-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoyl]-4-ethoxybenzohydrazide
SMILESCCOc1ccc(C(=O)NNC(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)cc1
InChIInChI=1S/C21H20BrN3O5/c1-2-30-15-8-5-13(6-9-15)19(27)24-23-18(26)4-3-11-25-20(28)16-10-7-14(22)12-17(16)21(25)29/h5-10,12H,2-4,11H2,1H3,(H,23,26)(H,24,27)
InChIKeyAQJDLSFENRYWPU-UHFFFAOYSA-N
XLogP2.69
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.31
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N'-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-4-ethoxybenzohydrazide
CID 8915094
[4-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylcarbamoyl]phenyl] ethyl carbonate
CID 108929824
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N'-[2-(4-methoxyanilino)acetyl]butanehydrazide
CID 55497012
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methoxybutanamide
CID 33101260
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(3-butoxypropyl)butanamide
CID 27682905
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-(methylamino)propyl]butanamide
CID 119434052
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N'-phenylbutanehydrazide
CID 78803344
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-ethoxy-4-pyridinyl)methyl]butanamide
CID 55723602
3,4,5-triethoxy-N'-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]benzohydrazide
CID 34250803
ethyl 4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]piperidine-1-carboxylate
CID 46532388
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(ethylamino)ethyl]butanamide
CID 119509332
N'-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoyl]-3-chlorobenzohydrazide
CID 27605076

Frequently Asked Questions

What is the IUPAC name of N'-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoyl]-4-ethoxybenzohydrazide?
The IUPAC name of N'-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoyl]-4-ethoxybenzohydrazide (CID 30436437) is N'-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoyl]-4-ethoxybenzohydrazide.
What is the SMILES notation for N'-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoyl]-4-ethoxybenzohydrazide?
The canonical SMILES for N'-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoyl]-4-ethoxybenzohydrazide is CCOc1ccc(C(=O)NNC(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)cc1.
What is the InChIKey of N'-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoyl]-4-ethoxybenzohydrazide?
The InChIKey is AQJDLSFENRYWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O5/c1-2-30-15-8-5-13(6-9-15)19(27)24-23-18(26)4-3-11-25-20(28)16-10-7-14(22)12-17(16)21(25)29/h5-10,12H,2-4,11H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N'-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoyl]-4-ethoxybenzohydrazide?
N'-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoyl]-4-ethoxybenzohydrazide has a molecular weight of 474.31 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoyl]-4-ethoxybenzohydrazide is sourced from PubChem (CID 30436437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).