3-bromo-N-[2-oxo-2-[(2E)-2-[(2-prop-2-enoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide

C19H18BrN3O3 — CID 45054655

IUPAC3-bromo-N-[2-oxo-2-[(2E)-2-[(2-prop-2-enoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide
SMILESC=CCOc1ccccc1/C=N/NC(=O)CNC(=O)c1cccc(Br)c1
InChIInChI=1S/C19H18BrN3O3/c1-2-10-26-17-9-4-3-6-15(17)12-22-23-18(24)13-21-19(25)14-7-5-8-16(20)11-14/h2-9,11-12H,1,10,13H2,(H,21,25)(H,23,24)/b22-12+
InChIKeyZTDGRWMIWURDJT-WSDLNYQXSA-N
MW416.28 g/mol
LogP2.89
Rot. Bonds8

About 3-bromo-N-[2-oxo-2-[(2E)-2-[(2-prop-2-enoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide

3-bromo-N-[2-oxo-2-[(2E)-2-[(2-prop-2-enoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide (PubChem CID 45054655) has the molecular formula C19H18BrN3O3 and a molecular weight of 416.28 g/mol. Its IUPAC name is 3-bromo-N-[2-oxo-2-[(2E)-2-[(2-prop-2-enoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-oxo-2-[(2E)-2-[(2-prop-2-enoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide
PubChem CID45054655
Molecular FormulaC19H18BrN3O3
Molecular Weight416.28 g/mol
Exact Mass415.05
IUPAC Name3-bromo-N-[2-oxo-2-[(2E)-2-[(2-prop-2-enoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide
SMILESC=CCOc1ccccc1/C=N/NC(=O)CNC(=O)c1cccc(Br)c1
InChIInChI=1S/C19H18BrN3O3/c1-2-10-26-17-9-4-3-6-15(17)12-22-23-18(24)13-21-19(25)14-7-5-8-16(20)11-14/h2-9,11-12H,1,10,13H2,(H,21,25)(H,23,24)/b22-12+
InChIKeyZTDGRWMIWURDJT-WSDLNYQXSA-N
XLogP2.89
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-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
2-[(3-Bromophenyl)methoxy]-N'-[(E)-(5-methylfuran-2-YL)methylidene]benzohydrazide
CID 46497982

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-oxo-2-[(2E)-2-[(2-prop-2-enoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-oxo-2-[(2E)-2-[(2-prop-2-enoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide (CID 45054655) is 3-bromo-N-[2-oxo-2-[(2E)-2-[(2-prop-2-enoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-oxo-2-[(2E)-2-[(2-prop-2-enoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-oxo-2-[(2E)-2-[(2-prop-2-enoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide is C=CCOc1ccccc1/C=N/NC(=O)CNC(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-oxo-2-[(2E)-2-[(2-prop-2-enoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide?
The InChIKey is ZTDGRWMIWURDJT-WSDLNYQXSA-N. The full InChI is InChI=1S/C19H18BrN3O3/c1-2-10-26-17-9-4-3-6-15(17)12-22-23-18(24)13-21-19(25)14-7-5-8-16(20)11-14/h2-9,11-12H,1,10,13H2,(H,21,25)(H,23,24)/b22-12+.
What are the key properties of 3-bromo-N-[2-oxo-2-[(2E)-2-[(2-prop-2-enoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide?
3-bromo-N-[2-oxo-2-[(2E)-2-[(2-prop-2-enoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide has a molecular weight of 416.28 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-oxo-2-[(2E)-2-[(2-prop-2-enoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide is sourced from PubChem (CID 45054655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).