4-[(E)-[[2-[(2-phenylacetyl)amino]acetyl]hydrazinylidene]methyl]benzoic acid

C18H17N3O4 — CID 5333573

IUPAC4-[(E)-[[2-[(2-phenylacetyl)amino]acetyl]hydrazinylidene]methyl]benzoic acid
SMILESO=C(Cc1ccccc1)NCC(=O)N/N=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H17N3O4/c22-16(10-13-4-2-1-3-5-13)19-12-17(23)21-20-11-14-6-8-15(9-7-14)18(24)25/h1-9,11H,10,12H2,(H,19,22)(H,21,23)(H,24,25)/b20-11+
InChIKeyVXJCDPKKMIAXAI-RGVLZGJSSA-N
MW339.35 g/mol
LogP1.19
Rot. Bonds7

About 4-[(E)-[[2-[(2-phenylacetyl)amino]acetyl]hydrazinylidene]methyl]benzoic acid

4-[(E)-[[2-[(2-phenylacetyl)amino]acetyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 5333573) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 4-[(E)-[[2-[(2-phenylacetyl)amino]acetyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-[[2-[(2-phenylacetyl)amino]acetyl]hydrazinylidene]methyl]benzoic acid
PubChem CID5333573
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name4-[(E)-[[2-[(2-phenylacetyl)amino]acetyl]hydrazinylidene]methyl]benzoic acid
SMILESO=C(Cc1ccccc1)NCC(=O)N/N=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H17N3O4/c22-16(10-13-4-2-1-3-5-13)19-12-17(23)21-20-11-14-6-8-15(9-7-14)18(24)25/h1-9,11H,10,12H2,(H,19,22)(H,21,23)(H,24,25)/b20-11+
InChIKeyVXJCDPKKMIAXAI-RGVLZGJSSA-N
XLogP1.19
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.19
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

4-[[[3-oxo-3-(2-phenylethylamino)propanoyl]hydrazinylidene]methyl]benzoic acid
CID 2254790
4-[(E)-[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 6895010
4-[[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 2195688
N-[2-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-phenylacetamide
CID 43948440
N-[(E)-(4-fluorophenyl)methylideneamino]-2-phenylacetamide
CID 6899001
4-[(E)-(phenylmethoxycarbonylhydrazinylidene)methyl]benzoic acid
CID 23291014
4-[[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfamoyl]benzoic acid
CID 89116773
4-[(Z)-[[2-[[2-(3-methylphenoxy)acetyl]amino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 6029442
4-chloro-N-[2-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 6172797
4-methyl-N-[2-[2-[(4-methylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3859238
2-[4-[[(2-phenylacetyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 956205
N-[2-[(2E)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]-2-phenylacetamide
CID 43948582

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[[2-[(2-phenylacetyl)amino]acetyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 4-[(E)-[[2-[(2-phenylacetyl)amino]acetyl]hydrazinylidene]methyl]benzoic acid (CID 5333573) is 4-[(E)-[[2-[(2-phenylacetyl)amino]acetyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-[[2-[(2-phenylacetyl)amino]acetyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(E)-[[2-[(2-phenylacetyl)amino]acetyl]hydrazinylidene]methyl]benzoic acid is O=C(Cc1ccccc1)NCC(=O)N/N=C/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-[[2-[(2-phenylacetyl)amino]acetyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is VXJCDPKKMIAXAI-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H17N3O4/c22-16(10-13-4-2-1-3-5-13)19-12-17(23)21-20-11-14-6-8-15(9-7-14)18(24)25/h1-9,11H,10,12H2,(H,19,22)(H,21,23)(H,24,25)/b20-11+.
What are the key properties of 4-[(E)-[[2-[(2-phenylacetyl)amino]acetyl]hydrazinylidene]methyl]benzoic acid?
4-[(E)-[[2-[(2-phenylacetyl)amino]acetyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 339.35 g/mol, XLogP of 1.19, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[[2-[(2-phenylacetyl)amino]acetyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 5333573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).