3-bromo-N-[2-[(2E)-2-[(2-ethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide

C18H18BrN3O3 — CID 45054680

IUPAC3-bromo-N-[2-[(2E)-2-[(2-ethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESCCOc1ccccc1/C=N/NC(=O)CNC(=O)c1cccc(Br)c1
InChIInChI=1S/C18H18BrN3O3/c1-2-25-16-9-4-3-6-14(16)11-21-22-17(23)12-20-18(24)13-7-5-8-15(19)10-13/h3-11H,2,12H2,1H3,(H,20,24)(H,22,23)/b21-11+
InChIKeyHOYBFOXEPHGAKW-SRZZPIQSSA-N
MW404.26 g/mol
LogP2.73
Rot. Bonds7

About 3-bromo-N-[2-[(2E)-2-[(2-ethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide

3-bromo-N-[2-[(2E)-2-[(2-ethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide (PubChem CID 45054680) has the molecular formula C18H18BrN3O3 and a molecular weight of 404.26 g/mol. Its IUPAC name is 3-bromo-N-[2-[(2E)-2-[(2-ethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[(2E)-2-[(2-ethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
PubChem CID45054680
Molecular FormulaC18H18BrN3O3
Molecular Weight404.26 g/mol
Exact Mass403.05
IUPAC Name3-bromo-N-[2-[(2E)-2-[(2-ethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESCCOc1ccccc1/C=N/NC(=O)CNC(=O)c1cccc(Br)c1
InChIInChI=1S/C18H18BrN3O3/c1-2-25-16-9-4-3-6-14(16)11-21-22-17(23)12-20-18(24)13-7-5-8-15(19)10-13/h3-11H,2,12H2,1H3,(H,20,24)(H,22,23)/b21-11+
InChIKeyHOYBFOXEPHGAKW-SRZZPIQSSA-N
XLogP2.73
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-bromo-N-[2-[(2E)-2-[(2-ethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide 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

2-Bromo-N-({N'-[(E)-(furan-2-YL)methylidene]hydrazinecarbonyl}methyl)benzamide
CID 9643866
(E)-N-(2-(2-(2-(benzyloxy)-5-bromobenzylidene)hydrazinyl)-2-oxoethyl)-3-fluorobenzamide
CID 6882731
N-(2-(2-Benzylidenehydrazino)-2-oxoethyl)-4-methoxybenzamide
CID 9636964
4-bromo-N'-[(E)-(2-methoxyphenyl)methylidene]benzohydrazide
CID 6870906
[4-bromo-2-[(E)-[[2-[(2-hydroxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 6871607
(E)-N-(2-(2-(5-bromo-2-methoxybenzylidene)hydrazinyl)-2-oxoethyl)-2-(4-methoxyphenyl)acetamide
CID 6878393
(E)-N-[1-(2-Benzyloxy-5-bromo-phenyl)-meth-(E)-ylidene-hydrazinocarbonylmethyl]-3-(4-methoxy-pheny l)-acrylamide
CID 6882561
(E)-N-[1-(5-Bromo-2-methoxy-phenyl)-meth-(E)-ylidene-hydrazinocarbonylmethyl]-3-(2-methoxy-phenyl)-acrylamide
CID 6882727
N-[1-(2-Methoxy-benzylidene-hydrazinocarbonyl)-2-methyl-propenyl]-benzamide
CID 9593625
N-[1-(2-Benzyloxy-5-bromo-phenyl)-meth-(E)-ylidene-hydrazinocarbonylmethyl]-2-fluoro-benzamide
CID 9634278
(E)-3-Furan-2-yl-acrylic acid 4-bromo-2-{[2-(4-fluoro-benzoylamino)-acetyl]-hydrazonomethyl}-phenyl ester
CID 9660565
N-({N'-[(E)-[2-(Benzyloxy)-5-bromophenyl]methylidene]hydrazinecarbonyl}methyl)-2-methoxybenzamide
CID 46495375

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[(2E)-2-[(2-ethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-[(2E)-2-[(2-ethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide (CID 45054680) is 3-bromo-N-[2-[(2E)-2-[(2-ethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-[(2E)-2-[(2-ethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-[(2E)-2-[(2-ethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide is CCOc1ccccc1/C=N/NC(=O)CNC(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-[(2E)-2-[(2-ethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The InChIKey is HOYBFOXEPHGAKW-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H18BrN3O3/c1-2-25-16-9-4-3-6-14(16)11-21-22-17(23)12-20-18(24)13-7-5-8-15(19)10-13/h3-11H,2,12H2,1H3,(H,20,24)(H,22,23)/b21-11+.
What are the key properties of 3-bromo-N-[2-[(2E)-2-[(2-ethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
3-bromo-N-[2-[(2E)-2-[(2-ethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide has a molecular weight of 404.26 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[(2E)-2-[(2-ethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 45054680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).