4-bromo-N-[2-oxo-2-[(2E)-2-(1-phenylpropan-2-ylidene)hydrazinyl]ethyl]benzamide

C18H18BrN3O2 — CID 6110424

IUPAC4-bromo-N-[2-oxo-2-[(2E)-2-(1-phenylpropan-2-ylidene)hydrazinyl]ethyl]benzamide
SMILESC/C(Cc1ccccc1)=N\NC(=O)CNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H18BrN3O2/c1-13(11-14-5-3-2-4-6-14)21-22-17(23)12-20-18(24)15-7-9-16(19)10-8-15/h2-10H,11-12H2,1H3,(H,20,24)(H,22,23)/b21-13+
InChIKeyNQIWEFWEJAQVMA-FYJGNVAPSA-N
MW388.27 g/mol
LogP2.91
Rot. Bonds6

About 4-bromo-N-[2-oxo-2-[(2E)-2-(1-phenylpropan-2-ylidene)hydrazinyl]ethyl]benzamide

4-bromo-N-[2-oxo-2-[(2E)-2-(1-phenylpropan-2-ylidene)hydrazinyl]ethyl]benzamide (PubChem CID 6110424) has the molecular formula C18H18BrN3O2 and a molecular weight of 388.27 g/mol. Its IUPAC name is 4-bromo-N-[2-oxo-2-[(2E)-2-(1-phenylpropan-2-ylidene)hydrazinyl]ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-oxo-2-[(2E)-2-(1-phenylpropan-2-ylidene)hydrazinyl]ethyl]benzamide
PubChem CID6110424
Molecular FormulaC18H18BrN3O2
Molecular Weight388.27 g/mol
Exact Mass387.06
IUPAC Name4-bromo-N-[2-oxo-2-[(2E)-2-(1-phenylpropan-2-ylidene)hydrazinyl]ethyl]benzamide
SMILESC/C(Cc1ccccc1)=N\NC(=O)CNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H18BrN3O2/c1-13(11-14-5-3-2-4-6-14)21-22-17(23)12-20-18(24)15-7-9-16(19)10-8-15/h2-10H,11-12H2,1H3,(H,20,24)(H,22,23)/b21-13+
InChIKeyNQIWEFWEJAQVMA-FYJGNVAPSA-N
XLogP2.91
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-oxo-2-[(2E)-2-(1-phenylpropan-2-ylidene)hydrazinyl]ethyl]benzamide?
The IUPAC name of 4-bromo-N-[2-oxo-2-[(2E)-2-(1-phenylpropan-2-ylidene)hydrazinyl]ethyl]benzamide (CID 6110424) is 4-bromo-N-[2-oxo-2-[(2E)-2-(1-phenylpropan-2-ylidene)hydrazinyl]ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-oxo-2-[(2E)-2-(1-phenylpropan-2-ylidene)hydrazinyl]ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-oxo-2-[(2E)-2-(1-phenylpropan-2-ylidene)hydrazinyl]ethyl]benzamide is C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-oxo-2-[(2E)-2-(1-phenylpropan-2-ylidene)hydrazinyl]ethyl]benzamide?
The InChIKey is NQIWEFWEJAQVMA-FYJGNVAPSA-N. The full InChI is InChI=1S/C18H18BrN3O2/c1-13(11-14-5-3-2-4-6-14)21-22-17(23)12-20-18(24)15-7-9-16(19)10-8-15/h2-10H,11-12H2,1H3,(H,20,24)(H,22,23)/b21-13+.
What are the key properties of 4-bromo-N-[2-oxo-2-[(2E)-2-(1-phenylpropan-2-ylidene)hydrazinyl]ethyl]benzamide?
4-bromo-N-[2-oxo-2-[(2E)-2-(1-phenylpropan-2-ylidene)hydrazinyl]ethyl]benzamide has a molecular weight of 388.27 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-oxo-2-[(2E)-2-(1-phenylpropan-2-ylidene)hydrazinyl]ethyl]benzamide is sourced from PubChem (CID 6110424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).