dibenzyl-[1-[2-(2-chlorophenyl)hydrazinyl]-2-ethoxy-2-oxoethylidene]azanium

C24H25ClN3O2+ — CID 2311458

IUPACdibenzyl-[1-[2-(2-chlorophenyl)hydrazinyl]-2-ethoxy-2-oxoethylidene]azanium
SMILESCCOC(=O)C(NNc1ccccc1Cl)=[N+](Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H24ClN3O2/c1-2-30-24(29)23(27-26-22-16-10-9-15-21(22)25)28(17-19-11-5-3-6-12-19)18-20-13-7-4-8-14-20/h3-16H,2,17-18H2,1H3,(H,26,29)/p+1
InChIKeyCLMBJYZRKOEGPO-UHFFFAOYSA-O
MW422.94 g/mol
LogP4.63
Rot. Bonds7

About dibenzyl-[1-[2-(2-chlorophenyl)hydrazinyl]-2-ethoxy-2-oxoethylidene]azanium

dibenzyl-[1-[2-(2-chlorophenyl)hydrazinyl]-2-ethoxy-2-oxoethylidene]azanium (PubChem CID 2311458) has the molecular formula C24H25ClN3O2+ and a molecular weight of 422.94 g/mol. Its IUPAC name is dibenzyl-[1-[2-(2-chlorophenyl)hydrazinyl]-2-ethoxy-2-oxoethylidene]azanium.

Molecular Properties

Compound Namedibenzyl-[1-[2-(2-chlorophenyl)hydrazinyl]-2-ethoxy-2-oxoethylidene]azanium
PubChem CID2311458
Molecular FormulaC24H25ClN3O2+
Molecular Weight422.94 g/mol
Exact Mass422.16
IUPAC Namedibenzyl-[1-[2-(2-chlorophenyl)hydrazinyl]-2-ethoxy-2-oxoethylidene]azanium
SMILESCCOC(=O)C(NNc1ccccc1Cl)=[N+](Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H24ClN3O2/c1-2-30-24(29)23(27-26-22-16-10-9-15-21(22)25)28(17-19-11-5-3-6-12-19)18-20-13-7-4-8-14-20/h3-16H,2,17-18H2,1H3,(H,26,29)/p+1
InChIKeyCLMBJYZRKOEGPO-UHFFFAOYSA-O
XLogP4.63
TPSA53.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.94
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[1-[2-(2-chlorophenyl)hydrazinyl]-2-ethoxy-2-oxoethylidene]-dicyclohexylazanium
CID 2314479
ethyl (E)-3-[2-(2-chlorophenyl)hydrazinyl]-2-cyanoprop-2-enoate
CID 8811329
ethyl 2-(4-benzylpiperidin-1-yl)-2-[(2-chlorophenyl)hydrazinylidene]acetate
CID 2313909
ethyl (2Z)-2-(4-benzylpiperidin-1-yl)-2-[(2-chlorophenyl)hydrazinylidene]acetate
CID 6508173
ethyl (E)-2-(2-chlorophenyl)-4-phenylbut-2-enoate
CID 177411862
3-O-benzyl 1-O-ethyl 2-methylidenepropanedioate
CID 118947180
ethyl 2-[(2-chlorobenzenecarbothioyl)amino]benzoate
CID 170842399
ethyl 1-(2-chloroanilino)cyclopropane-1-carboxylate
CID 103439478
ethyl (2Z)-2-[(2-chlorophenyl)hydrazinylidene]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]acetate
CID 7722061
N'-(2-chlorophenyl)prop-2-ynehydrazide
CID 130670182
benzyl carbonochloridate;toluene
CID 86663382
ethyl 2-[[4-(2-chlorophenyl)-4-oxobutanoyl]amino]benzoate
CID 110428348

Frequently Asked Questions

What is the IUPAC name of dibenzyl-[1-[2-(2-chlorophenyl)hydrazinyl]-2-ethoxy-2-oxoethylidene]azanium?
The IUPAC name of dibenzyl-[1-[2-(2-chlorophenyl)hydrazinyl]-2-ethoxy-2-oxoethylidene]azanium (CID 2311458) is dibenzyl-[1-[2-(2-chlorophenyl)hydrazinyl]-2-ethoxy-2-oxoethylidene]azanium.
What is the SMILES notation for dibenzyl-[1-[2-(2-chlorophenyl)hydrazinyl]-2-ethoxy-2-oxoethylidene]azanium?
The canonical SMILES for dibenzyl-[1-[2-(2-chlorophenyl)hydrazinyl]-2-ethoxy-2-oxoethylidene]azanium is CCOC(=O)C(NNc1ccccc1Cl)=[N+](Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of dibenzyl-[1-[2-(2-chlorophenyl)hydrazinyl]-2-ethoxy-2-oxoethylidene]azanium?
The InChIKey is CLMBJYZRKOEGPO-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H24ClN3O2/c1-2-30-24(29)23(27-26-22-16-10-9-15-21(22)25)28(17-19-11-5-3-6-12-19)18-20-13-7-4-8-14-20/h3-16H,2,17-18H2,1H3,(H,26,29)/p+1.
What are the key properties of dibenzyl-[1-[2-(2-chlorophenyl)hydrazinyl]-2-ethoxy-2-oxoethylidene]azanium?
dibenzyl-[1-[2-(2-chlorophenyl)hydrazinyl]-2-ethoxy-2-oxoethylidene]azanium has a molecular weight of 422.94 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl-[1-[2-(2-chlorophenyl)hydrazinyl]-2-ethoxy-2-oxoethylidene]azanium is sourced from PubChem (CID 2311458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).