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

C19H18BrN3O3 — CID 92844091

IUPAC3-bromo-N-[2-oxo-2-[(2Z)-2-[(3-prop-2-enoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide
SMILESC=CCOc1cccc(/C=N\NC(=O)CNC(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C19H18BrN3O3/c1-2-9-26-17-8-3-5-14(10-17)12-22-23-18(24)13-21-19(25)15-6-4-7-16(20)11-15/h2-8,10-12H,1,9,13H2,(H,21,25)(H,23,24)/b22-12-
InChIKeyMZLHUYCMDSUOOP-UUYOSTAYSA-N
MW416.28 g/mol
LogP2.89
Rot. Bonds8

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

3-bromo-N-[2-oxo-2-[(2Z)-2-[(3-prop-2-enoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide (PubChem CID 92844091) has the molecular formula C19H18BrN3O3 and a molecular weight of 416.28 g/mol. Its IUPAC name is 3-bromo-N-[2-oxo-2-[(2Z)-2-[(3-prop-2-enoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-oxo-2-[(2Z)-2-[(3-prop-2-enoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide
PubChem CID92844091
Molecular FormulaC19H18BrN3O3
Molecular Weight416.28 g/mol
Exact Mass415.05
IUPAC Name3-bromo-N-[2-oxo-2-[(2Z)-2-[(3-prop-2-enoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide
SMILESC=CCOc1cccc(/C=N\NC(=O)CNC(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C19H18BrN3O3/c1-2-9-26-17-8-3-5-14(10-17)12-22-23-18(24)13-21-19(25)15-6-4-7-16(20)11-15/h2-8,10-12H,1,9,13H2,(H,21,25)(H,23,24)/b22-12-
InChIKeyMZLHUYCMDSUOOP-UUYOSTAYSA-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

3-bromo-N-[2-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 4316805
3-bromo-N-[2-[(2Z)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 6283954
[4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3718143
3-bromo-N-[2-[(2Z)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 6249030
4-fluoro-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 9016622
N-(4-bromophenyl)-N'-[(3-prop-2-enoxyphenyl)methylideneamino]oxamide
CID 4600648
3-bromo-N-[2-[(2E)-2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 51061124
[4-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 4011882
N-[2-[2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-3-methylbenzamide
CID 4229832
[4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
CID 4303570
[4-[(E)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 51060563
2-hydroxy-N-[(E)-(3-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 6876861

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-oxo-2-[(2Z)-2-[(3-prop-2-enoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-oxo-2-[(2Z)-2-[(3-prop-2-enoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide (CID 92844091) is 3-bromo-N-[2-oxo-2-[(2Z)-2-[(3-prop-2-enoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-oxo-2-[(2Z)-2-[(3-prop-2-enoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-oxo-2-[(2Z)-2-[(3-prop-2-enoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide is C=CCOc1cccc(/C=N\NC(=O)CNC(=O)c2cccc(Br)c2)c1.
What is the InChIKey of 3-bromo-N-[2-oxo-2-[(2Z)-2-[(3-prop-2-enoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide?
The InChIKey is MZLHUYCMDSUOOP-UUYOSTAYSA-N. The full InChI is InChI=1S/C19H18BrN3O3/c1-2-9-26-17-8-3-5-14(10-17)12-22-23-18(24)13-21-19(25)15-6-4-7-16(20)11-15/h2-8,10-12H,1,9,13H2,(H,21,25)(H,23,24)/b22-12-.
What are the key properties of 3-bromo-N-[2-oxo-2-[(2Z)-2-[(3-prop-2-enoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide?
3-bromo-N-[2-oxo-2-[(2Z)-2-[(3-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-[(2Z)-2-[(3-prop-2-enoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide is sourced from PubChem (CID 92844091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).