4-[(2Z)-2-[1-[3-[(diethylazaniumyl)methyl]-4-methoxyphenyl]ethylidene]hydrazinyl]benzoate

C21H27N3O3 — CID 9012973

IUPAC4-[(2Z)-2-[1-[3-[(diethylazaniumyl)methyl]-4-methoxyphenyl]ethylidene]hydrazinyl]benzoate
SMILESCC[NH+](CC)Cc1cc(/C(C)=N\Nc2ccc(C(=O)[O-])cc2)ccc1OC
InChIInChI=1S/C21H27N3O3/c1-5-24(6-2)14-18-13-17(9-12-20(18)27-4)15(3)22-23-19-10-7-16(8-11-19)21(25)26/h7-13,23H,5-6,14H2,1-4H3,(H,25,26)/b22-15-
InChIKeyJEOMIQPBKOBAIF-JCMHNJIXSA-N
MW369.47 g/mol
LogP1.32
Rot. Bonds9

About 4-[(2Z)-2-[1-[3-[(diethylazaniumyl)methyl]-4-methoxyphenyl]ethylidene]hydrazinyl]benzoate

4-[(2Z)-2-[1-[3-[(diethylazaniumyl)methyl]-4-methoxyphenyl]ethylidene]hydrazinyl]benzoate (PubChem CID 9012973) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 4-[(2Z)-2-[1-[3-[(diethylazaniumyl)methyl]-4-methoxyphenyl]ethylidene]hydrazinyl]benzoate.

Molecular Properties

Compound Name4-[(2Z)-2-[1-[3-[(diethylazaniumyl)methyl]-4-methoxyphenyl]ethylidene]hydrazinyl]benzoate
PubChem CID9012973
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name4-[(2Z)-2-[1-[3-[(diethylazaniumyl)methyl]-4-methoxyphenyl]ethylidene]hydrazinyl]benzoate
SMILESCC[NH+](CC)Cc1cc(/C(C)=N\Nc2ccc(C(=O)[O-])cc2)ccc1OC
InChIInChI=1S/C21H27N3O3/c1-5-24(6-2)14-18-13-17(9-12-20(18)27-4)15(3)22-23-19-10-7-16(8-11-19)21(25)26/h7-13,23H,5-6,14H2,1-4H3,(H,25,26)/b22-15-
InChIKeyJEOMIQPBKOBAIF-JCMHNJIXSA-N
XLogP1.32
TPSA78.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(2Z)-2-[1-[3-[(diethylazaniumyl)methyl]-4-methoxyphenyl]ethylidene]hydrazinyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl-[[2-methoxy-5-[(Z)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]phenyl]methyl]azanium
CID 9075338
diethyl-[[2-methoxy-5-[(Z)-N-[(4-methoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]methyl]azanium
CID 9359284
[5-[(Z)-N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]-2-methoxyphenyl]methyl-diethylazanium
CID 9234386
diethyl-[[5-[(Z)-N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]-2-methoxyphenyl]methyl]azanium
CID 9016644
(5-acetyl-2-methoxyphenyl)methyl-diethylazanium
CID 6943942
diethyl-[[2-methoxy-5-[(Z)-C-methyl-N-[(4-nitrobenzoyl)amino]carbonimidoyl]phenyl]methyl]azanium
CID 9014892
4-[(2Z)-2-[1-[4-(difluoromethoxy)-3-methoxyphenyl]ethylidene]hydrazinyl]benzoate
CID 9012825
diethyl-[[2-methoxy-5-[(Z)-C-methyl-N-(thiophene-2-carbonylamino)carbonimidoyl]phenyl]methyl]azanium
CID 9176511
4-[(2Z)-2-[1-(2,5-dimethoxyphenyl)ethylidene]hydrazinyl]benzoate
CID 7734089
diethyl-[[2-methoxy-5-[(Z)-C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]phenyl]methyl]azanium
CID 9059844
4-[(2Z)-2-[1-(6-methoxynaphthalen-2-yl)ethylidene]hydrazinyl]benzoate
CID 7295893
4-[(2Z)-2-[1-(4-propoxyphenyl)ethylidene]hydrazinyl]benzoate
CID 9012896

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-2-[1-[3-[(diethylazaniumyl)methyl]-4-methoxyphenyl]ethylidene]hydrazinyl]benzoate?
The IUPAC name of 4-[(2Z)-2-[1-[3-[(diethylazaniumyl)methyl]-4-methoxyphenyl]ethylidene]hydrazinyl]benzoate (CID 9012973) is 4-[(2Z)-2-[1-[3-[(diethylazaniumyl)methyl]-4-methoxyphenyl]ethylidene]hydrazinyl]benzoate.
What is the SMILES notation for 4-[(2Z)-2-[1-[3-[(diethylazaniumyl)methyl]-4-methoxyphenyl]ethylidene]hydrazinyl]benzoate?
The canonical SMILES for 4-[(2Z)-2-[1-[3-[(diethylazaniumyl)methyl]-4-methoxyphenyl]ethylidene]hydrazinyl]benzoate is CC[NH+](CC)Cc1cc(/C(C)=N\Nc2ccc(C(=O)[O-])cc2)ccc1OC.
What is the InChIKey of 4-[(2Z)-2-[1-[3-[(diethylazaniumyl)methyl]-4-methoxyphenyl]ethylidene]hydrazinyl]benzoate?
The InChIKey is JEOMIQPBKOBAIF-JCMHNJIXSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-5-24(6-2)14-18-13-17(9-12-20(18)27-4)15(3)22-23-19-10-7-16(8-11-19)21(25)26/h7-13,23H,5-6,14H2,1-4H3,(H,25,26)/b22-15-.
What are the key properties of 4-[(2Z)-2-[1-[3-[(diethylazaniumyl)methyl]-4-methoxyphenyl]ethylidene]hydrazinyl]benzoate?
4-[(2Z)-2-[1-[3-[(diethylazaniumyl)methyl]-4-methoxyphenyl]ethylidene]hydrazinyl]benzoate has a molecular weight of 369.47 g/mol, XLogP of 1.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z)-2-[1-[3-[(diethylazaniumyl)methyl]-4-methoxyphenyl]ethylidene]hydrazinyl]benzoate is sourced from PubChem (CID 9012973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).