4-[[[3-oxo-3-(2-phenylethylamino)propanoyl]hydrazinylidene]methyl]benzoic acid

C19H19N3O4 — CID 2254790

IUPAC4-[[[3-oxo-3-(2-phenylethylamino)propanoyl]hydrazinylidene]methyl]benzoic acid
SMILESO=C(CC(=O)NN=Cc1ccc(C(=O)O)cc1)NCCc1ccccc1
InChIInChI=1S/C19H19N3O4/c23-17(20-11-10-14-4-2-1-3-5-14)12-18(24)22-21-13-15-6-8-16(9-7-15)19(25)26/h1-9,13H,10-12H2,(H,20,23)(H,22,24)(H,25,26)
InChIKeyQZZSTTVPXNZTEB-UHFFFAOYSA-N
MW353.38 g/mol
LogP1.58
Rot. Bonds8

About 4-[[[3-oxo-3-(2-phenylethylamino)propanoyl]hydrazinylidene]methyl]benzoic acid

4-[[[3-oxo-3-(2-phenylethylamino)propanoyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 2254790) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 4-[[[3-oxo-3-(2-phenylethylamino)propanoyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-oxo-3-(2-phenylethylamino)propanoyl]hydrazinylidene]methyl]benzoic acid
PubChem CID2254790
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name4-[[[3-oxo-3-(2-phenylethylamino)propanoyl]hydrazinylidene]methyl]benzoic acid
SMILESO=C(CC(=O)NN=Cc1ccc(C(=O)O)cc1)NCCc1ccccc1
InChIInChI=1S/C19H19N3O4/c23-17(20-11-10-14-4-2-1-3-5-14)12-18(24)22-21-13-15-6-8-16(9-7-15)19(25)26/h1-9,13H,10-12H2,(H,20,23)(H,22,24)(H,25,26)
InChIKeyQZZSTTVPXNZTEB-UHFFFAOYSA-N
XLogP1.58
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 ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

N'-(benzylideneamino)-N-(2-phenylethyl)propanediamide
CID 3102448
N'-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-N-(2-phenylethyl)propanediamide
CID 3131651
N'-[(3-methylphenyl)methylideneamino]-N-(2-phenylethyl)propanediamide
CID 23723111
4-[(E)-[[2-[(2-phenylacetyl)amino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 5333573
N'-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-phenylethyl)propanediamide
CID 94832214
1-(2-phenylethyl)-3-[(Z)-[4-[(Z)-(2-phenylethylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea
CID 6146871
N'-[(Z)-(2-nitrophenyl)methylideneamino]-N-(2-phenylethyl)propanediamide
CID 6062602
4-[(E)-(phenylmethoxycarbonylhydrazinylidene)methyl]benzoic acid
CID 23291014
N-benzyl-N'-[(E)-[4-(dimethylamino)phenyl]methylideneamino]propanediamide
CID 94847602
N'-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-N-(2-phenylethyl)propanediamide
CID 6018671
N'-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-N-(2-phenylethyl)propanediamide
CID 94837559
methyl 4-[[[3-(2-methoxyethylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoate
CID 3105043

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-oxo-3-(2-phenylethylamino)propanoyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 4-[[[3-oxo-3-(2-phenylethylamino)propanoyl]hydrazinylidene]methyl]benzoic acid (CID 2254790) is 4-[[[3-oxo-3-(2-phenylethylamino)propanoyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-oxo-3-(2-phenylethylamino)propanoyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-oxo-3-(2-phenylethylamino)propanoyl]hydrazinylidene]methyl]benzoic acid is O=C(CC(=O)NN=Cc1ccc(C(=O)O)cc1)NCCc1ccccc1.
What is the InChIKey of 4-[[[3-oxo-3-(2-phenylethylamino)propanoyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is QZZSTTVPXNZTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c23-17(20-11-10-14-4-2-1-3-5-14)12-18(24)22-21-13-15-6-8-16(9-7-15)19(25)26/h1-9,13H,10-12H2,(H,20,23)(H,22,24)(H,25,26).
What are the key properties of 4-[[[3-oxo-3-(2-phenylethylamino)propanoyl]hydrazinylidene]methyl]benzoic acid?
4-[[[3-oxo-3-(2-phenylethylamino)propanoyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 353.38 g/mol, XLogP of 1.58, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-oxo-3-(2-phenylethylamino)propanoyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 2254790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).