(4E)-4-[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid

C19H18BrN3O4 — CID 46496056

IUPAC(4E)-4-[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid
SMILESO=C(O)CC/C(=N\NC(=O)CNC(=O)c1ccccc1Br)c1ccccc1
InChIInChI=1S/C19H18BrN3O4/c20-15-9-5-4-8-14(15)19(27)21-12-17(24)23-22-16(10-11-18(25)26)13-6-2-1-3-7-13/h1-9H,10-12H2,(H,21,27)(H,23,24)(H,25,26)/b22-16+
InChIKeyPRIKYBJNFWPCKM-CJLVFECKSA-N
MW432.27 g/mol
LogP2.56
Rot. Bonds8

About (4E)-4-[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid

(4E)-4-[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid (PubChem CID 46496056) has the molecular formula C19H18BrN3O4 and a molecular weight of 432.27 g/mol. Its IUPAC name is (4E)-4-[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(4E)-4-[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid
PubChem CID46496056
Molecular FormulaC19H18BrN3O4
Molecular Weight432.27 g/mol
Exact Mass431.05
IUPAC Name(4E)-4-[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid
SMILESO=C(O)CC/C(=N\NC(=O)CNC(=O)c1ccccc1Br)c1ccccc1
InChIInChI=1S/C19H18BrN3O4/c20-15-9-5-4-8-14(15)19(27)21-12-17(24)23-22-16(10-11-18(25)26)13-6-2-1-3-7-13/h1-9H,10-12H2,(H,21,27)(H,23,24)(H,25,26)/b22-16+
InChIKeyPRIKYBJNFWPCKM-CJLVFECKSA-N
XLogP2.56
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 52.56
H-Bond Donors ≤ 53
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'}

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Related Compounds

2-bromo-N-[2-oxo-2-[2-(1-phenylethylidene)hydrazinyl]ethyl]benzamide
CID 7224842
2-bromo-N-[2-oxo-2-[(2E)-2-pentan-2-ylidenehydrazinyl]ethyl]benzamide
CID 171980714
(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-4-phenylbutanoic acid
CID 6391991
2-bromo-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 18106416
3-[[2-[(2-bromobenzoyl)amino]acetyl]amino]butanoic acid
CID 43360744
4-(carbamoylhydrazinylidene)-4-phenylbutanoic acid
CID 131861254
(4E)-4-[[2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid
CID 46496063
3-fluoro-N-[2-oxo-2-[(2Z)-2-(1-phenylbutylidene)hydrazinyl]ethyl]benzamide
CID 6032270
2-bromo-N-[2-[2-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 129441190
2-bromo-N-[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 136720747
2-bromo-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 18162727
8-[(2-bromobenzoyl)amino]octanoic acid
CID 10807216

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid?
The IUPAC name of (4E)-4-[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid (CID 46496056) is (4E)-4-[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid.
What is the SMILES notation for (4E)-4-[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid?
The canonical SMILES for (4E)-4-[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid is O=C(O)CC/C(=N\NC(=O)CNC(=O)c1ccccc1Br)c1ccccc1.
What is the InChIKey of (4E)-4-[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid?
The InChIKey is PRIKYBJNFWPCKM-CJLVFECKSA-N. The full InChI is InChI=1S/C19H18BrN3O4/c20-15-9-5-4-8-14(15)19(27)21-12-17(24)23-22-16(10-11-18(25)26)13-6-2-1-3-7-13/h1-9H,10-12H2,(H,21,27)(H,23,24)(H,25,26)/b22-16+.
What are the key properties of (4E)-4-[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid?
(4E)-4-[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid has a molecular weight of 432.27 g/mol, XLogP of 2.56, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid is sourced from PubChem (CID 46496056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).