4-[(E)-[(E)-[(3Z)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylidenehydrazinylidene]methyl]benzene-1,3-diol

C24H25N3O3 — CID 135676056

IUPAC4-[(E)-[(E)-[(3Z)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylidenehydrazinylidene]methyl]benzene-1,3-diol
SMILESOc1ccc(/C=N/N=C/C2=C(N3CCOCC3)/C(=C\c3ccccc3)CC2)c(O)c1
InChIInChI=1S/C24H25N3O3/c28-22-9-8-20(23(29)15-22)16-25-26-17-21-7-6-19(14-18-4-2-1-3-5-18)24(21)27-10-12-30-13-11-27/h1-5,8-9,14-17,28-29H,6-7,10-13H2/b19-14-,25-16+,26-17+
InChIKeyWKDVVUWZBKSCEU-DKLOOZRISA-N
MW403.48 g/mol
LogP3.97
Rot. Bonds5

About 4-[(E)-[(E)-[(3Z)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylidenehydrazinylidene]methyl]benzene-1,3-diol

4-[(E)-[(E)-[(3Z)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylidenehydrazinylidene]methyl]benzene-1,3-diol (PubChem CID 135676056) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 4-[(E)-[(E)-[(3Z)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylidenehydrazinylidene]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(E)-[(E)-[(3Z)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylidenehydrazinylidene]methyl]benzene-1,3-diol
PubChem CID135676056
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name4-[(E)-[(E)-[(3Z)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylidenehydrazinylidene]methyl]benzene-1,3-diol
SMILESOc1ccc(/C=N/N=C/C2=C(N3CCOCC3)/C(=C\c3ccccc3)CC2)c(O)c1
InChIInChI=1S/C24H25N3O3/c28-22-9-8-20(23(29)15-22)16-25-26-17-21-7-6-19(14-18-4-2-1-3-5-18)24(21)27-10-12-30-13-11-27/h1-5,8-9,14-17,28-29H,6-7,10-13H2/b19-14-,25-16+,26-17+
InChIKeyWKDVVUWZBKSCEU-DKLOOZRISA-N
XLogP3.97
TPSA77.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-piperidin-1-yliminomethyl]benzene-1,3-diol
CID 135684063
(4E)-3-hydroxy-4-[(4-morpholin-4-ylanilino)methylidene]cyclohexa-2,5-dien-1-one
CID 790984
4-[(1-Benzylpiperidin-4-yl)iminomethyl]benzene-1,3-diol
CID 155556840
4-(((4-Benzyl-1-piperazinyl)imino)methyl)-1,3-benzenediol
CID 135603178
4-[(E)-[4-(2-phenylethyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol
CID 136934968
4-[(E)-(4-cyclohexylpiperazin-1-yl)iminomethyl]benzene-1,3-diol
CID 136934969
4-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]benzene-1,3-diol
CID 136934970
4-[(E)-(4-phenylpiperidin-1-yl)iminomethyl]benzene-1,3-diol
CID 136934971
4-[(E)-(4-benzylpiperidin-1-yl)iminomethyl]benzene-1,3-diol
CID 136934972
4-((Piperidin-1-ylimino)methyl)benzene-1,3-diol
CID 4284000
4-[[(3-Benzylidene-2-morpholin-4-ylcyclopenten-1-yl)methylidenehydrazinylidene]methyl]benzene-1,3-diol
CID 3501561
4-(Morpholinoiminomethyl)resorcinol
CID 135491236

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(E)-[(3Z)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylidenehydrazinylidene]methyl]benzene-1,3-diol?
The IUPAC name of 4-[(E)-[(E)-[(3Z)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylidenehydrazinylidene]methyl]benzene-1,3-diol (CID 135676056) is 4-[(E)-[(E)-[(3Z)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylidenehydrazinylidene]methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(E)-[(E)-[(3Z)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylidenehydrazinylidene]methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(E)-[(E)-[(3Z)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylidenehydrazinylidene]methyl]benzene-1,3-diol is Oc1ccc(/C=N/N=C/C2=C(N3CCOCC3)/C(=C\c3ccccc3)CC2)c(O)c1.
What is the InChIKey of 4-[(E)-[(E)-[(3Z)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylidenehydrazinylidene]methyl]benzene-1,3-diol?
The InChIKey is WKDVVUWZBKSCEU-DKLOOZRISA-N. The full InChI is InChI=1S/C24H25N3O3/c28-22-9-8-20(23(29)15-22)16-25-26-17-21-7-6-19(14-18-4-2-1-3-5-18)24(21)27-10-12-30-13-11-27/h1-5,8-9,14-17,28-29H,6-7,10-13H2/b19-14-,25-16+,26-17+.
What are the key properties of 4-[(E)-[(E)-[(3Z)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylidenehydrazinylidene]methyl]benzene-1,3-diol?
4-[(E)-[(E)-[(3Z)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylidenehydrazinylidene]methyl]benzene-1,3-diol has a molecular weight of 403.48 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(E)-[(3Z)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylidenehydrazinylidene]methyl]benzene-1,3-diol is sourced from PubChem (CID 135676056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).