N'-[2-(4-cyanophenoxy)acetyl]-4-(1,3-dioxoisoindol-2-yl)butanehydrazide

C21H18N4O5 — CID 2372181

IUPACN'-[2-(4-cyanophenoxy)acetyl]-4-(1,3-dioxoisoindol-2-yl)butanehydrazide
SMILESN#Cc1ccc(OCC(=O)NNC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H18N4O5/c22-12-14-7-9-15(10-8-14)30-13-19(27)24-23-18(26)6-3-11-25-20(28)16-4-1-2-5-17(16)21(25)29/h1-2,4-5,7-10H,3,6,11,13H2,(H,23,26)(H,24,27)
InChIKeyHUBBQMVEWNFRGY-UHFFFAOYSA-N
MW406.40 g/mol
LogP1.16
Rot. Bonds7

About N'-[2-(4-cyanophenoxy)acetyl]-4-(1,3-dioxoisoindol-2-yl)butanehydrazide

N'-[2-(4-cyanophenoxy)acetyl]-4-(1,3-dioxoisoindol-2-yl)butanehydrazide (PubChem CID 2372181) has the molecular formula C21H18N4O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is N'-[2-(4-cyanophenoxy)acetyl]-4-(1,3-dioxoisoindol-2-yl)butanehydrazide.

Molecular Properties

Compound NameN'-[2-(4-cyanophenoxy)acetyl]-4-(1,3-dioxoisoindol-2-yl)butanehydrazide
PubChem CID2372181
Molecular FormulaC21H18N4O5
Molecular Weight406.40 g/mol
Exact Mass406.13
IUPAC NameN'-[2-(4-cyanophenoxy)acetyl]-4-(1,3-dioxoisoindol-2-yl)butanehydrazide
SMILESN#Cc1ccc(OCC(=O)NNC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H18N4O5/c22-12-14-7-9-15(10-8-14)30-13-19(27)24-23-18(26)6-3-11-25-20(28)16-4-1-2-5-17(16)21(25)29/h1-2,4-5,7-10H,3,6,11,13H2,(H,23,26)(H,24,27)
InChIKeyHUBBQMVEWNFRGY-UHFFFAOYSA-N
XLogP1.16
TPSA128.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzonitrile
CID 18960990
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N'-[2-[4-(4-cyanophenyl)phenoxy]acetyl]propanehydrazide
CID 26002981
4-[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]phenyl]benzonitrile
CID 7670851
N-(4-cyanophenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 973423
N-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]formamide
CID 56766373
N-(4-cyanophenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 46797444
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 22109916
N'-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-4-fluorobenzohydrazide
CID 2598564
N'-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-4-ethoxybenzohydrazide
CID 8915094
5-(1,3-benzothiazol-2-yl)-N'-[2-(4-cyanophenoxy)acetyl]pentanehydrazide
CID 9323419
N-[3-[2-[2-[4-(4-cyanophenyl)phenoxy]acetyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide
CID 4852291
2-(4-cyanophenoxy)-N-(fluoren-9-ylideneamino)acetamide
CID 9316575

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-cyanophenoxy)acetyl]-4-(1,3-dioxoisoindol-2-yl)butanehydrazide?
The IUPAC name of N'-[2-(4-cyanophenoxy)acetyl]-4-(1,3-dioxoisoindol-2-yl)butanehydrazide (CID 2372181) is N'-[2-(4-cyanophenoxy)acetyl]-4-(1,3-dioxoisoindol-2-yl)butanehydrazide.
What is the SMILES notation for N'-[2-(4-cyanophenoxy)acetyl]-4-(1,3-dioxoisoindol-2-yl)butanehydrazide?
The canonical SMILES for N'-[2-(4-cyanophenoxy)acetyl]-4-(1,3-dioxoisoindol-2-yl)butanehydrazide is N#Cc1ccc(OCC(=O)NNC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of N'-[2-(4-cyanophenoxy)acetyl]-4-(1,3-dioxoisoindol-2-yl)butanehydrazide?
The InChIKey is HUBBQMVEWNFRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5/c22-12-14-7-9-15(10-8-14)30-13-19(27)24-23-18(26)6-3-11-25-20(28)16-4-1-2-5-17(16)21(25)29/h1-2,4-5,7-10H,3,6,11,13H2,(H,23,26)(H,24,27).
What are the key properties of N'-[2-(4-cyanophenoxy)acetyl]-4-(1,3-dioxoisoindol-2-yl)butanehydrazide?
N'-[2-(4-cyanophenoxy)acetyl]-4-(1,3-dioxoisoindol-2-yl)butanehydrazide has a molecular weight of 406.40 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-cyanophenoxy)acetyl]-4-(1,3-dioxoisoindol-2-yl)butanehydrazide is sourced from PubChem (CID 2372181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).