2-[(E)-(4-benzamidobutanoylhydrazinylidene)methyl]benzoic acid

C19H19N3O4 — CID 6892960

IUPAC2-[(E)-(4-benzamidobutanoylhydrazinylidene)methyl]benzoic acid
SMILESO=C(CCCNC(=O)c1ccccc1)N/N=C/c1ccccc1C(=O)O
InChIInChI=1S/C19H19N3O4/c23-17(11-6-12-20-18(24)14-7-2-1-3-8-14)22-21-13-15-9-4-5-10-16(15)19(25)26/h1-5,7-10,13H,6,11-12H2,(H,20,24)(H,22,23)(H,25,26)/b21-13+
InChIKeyRIXKAANIWYZIHM-FYJGNVAPSA-N
MW353.38 g/mol
LogP2.05
Rot. Bonds8

About 2-[(E)-(4-benzamidobutanoylhydrazinylidene)methyl]benzoic acid

2-[(E)-(4-benzamidobutanoylhydrazinylidene)methyl]benzoic acid (PubChem CID 6892960) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 2-[(E)-(4-benzamidobutanoylhydrazinylidene)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-(4-benzamidobutanoylhydrazinylidene)methyl]benzoic acid
PubChem CID6892960
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name2-[(E)-(4-benzamidobutanoylhydrazinylidene)methyl]benzoic acid
SMILESO=C(CCCNC(=O)c1ccccc1)N/N=C/c1ccccc1C(=O)O
InChIInChI=1S/C19H19N3O4/c23-17(11-6-12-20-18(24)14-7-2-1-3-8-14)22-21-13-15-9-4-5-10-16(15)19(25)26/h1-5,7-10,13H,6,11-12H2,(H,20,24)(H,22,23)(H,25,26)/b21-13+
InChIKeyRIXKAANIWYZIHM-FYJGNVAPSA-N
XLogP2.05
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-[[5-[(2Z)-2-[(2-carboxyphenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoic acid
CID 6861545
2-[[[5-[(2Z)-2-[(2-carboxyphenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoic acid
CID 5380791
2-[(E)-[6-[(2-chlorobenzoyl)amino]hexanoylhydrazinylidene]methyl]benzoic acid
CID 51047598
N-[3-[2-[[2-(fluoromethyl)phenyl]methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 3468742
2-[[[5-[(2Z)-2-[(2-carboxylatophenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoate
CID 6994325
2-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]benzoic acid
CID 5418070
4-anilino-N-[(Z)-(2-hydroxyphenyl)methylideneamino]butanamide
CID 136794094
2-[(dodecylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 3992206
N,N'-bis[(E)-(2-hydroxyphenyl)methylideneamino]decanediamide
CID 135555032
N-(4-hydrazinyl-4-oxobutyl)benzamide
CID 4736868
2-[(Z)-[[2-(4-aminophenyl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 110515207
2-[(Z)-[3-(4-methylphenyl)sulfanylpropanoylhydrazinylidene]methyl]benzoic acid
CID 126147425

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(4-benzamidobutanoylhydrazinylidene)methyl]benzoic acid?
The IUPAC name of 2-[(E)-(4-benzamidobutanoylhydrazinylidene)methyl]benzoic acid (CID 6892960) is 2-[(E)-(4-benzamidobutanoylhydrazinylidene)methyl]benzoic acid.
What is the SMILES notation for 2-[(E)-(4-benzamidobutanoylhydrazinylidene)methyl]benzoic acid?
The canonical SMILES for 2-[(E)-(4-benzamidobutanoylhydrazinylidene)methyl]benzoic acid is O=C(CCCNC(=O)c1ccccc1)N/N=C/c1ccccc1C(=O)O.
What is the InChIKey of 2-[(E)-(4-benzamidobutanoylhydrazinylidene)methyl]benzoic acid?
The InChIKey is RIXKAANIWYZIHM-FYJGNVAPSA-N. The full InChI is InChI=1S/C19H19N3O4/c23-17(11-6-12-20-18(24)14-7-2-1-3-8-14)22-21-13-15-9-4-5-10-16(15)19(25)26/h1-5,7-10,13H,6,11-12H2,(H,20,24)(H,22,23)(H,25,26)/b21-13+.
What are the key properties of 2-[(E)-(4-benzamidobutanoylhydrazinylidene)methyl]benzoic acid?
2-[(E)-(4-benzamidobutanoylhydrazinylidene)methyl]benzoic acid has a molecular weight of 353.38 g/mol, XLogP of 2.05, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(4-benzamidobutanoylhydrazinylidene)methyl]benzoic acid is sourced from PubChem (CID 6892960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).