3-amino-2-(3,5-dimethylphenyl)-4-[3-(hydrazinylmethylideneamino)phenyl]-4-oxobut-2-enoic acid

C19H20N4O3 — CID 173309447

IUPAC3-amino-2-(3,5-dimethylphenyl)-4-[3-(hydrazinylmethylideneamino)phenyl]-4-oxobut-2-enoic acid
SMILESCc1cc(C)cc(C(C(=O)O)=C(N)C(=O)c2cccc(/N=C/NN)c2)c1
InChIInChI=1S/C19H20N4O3/c1-11-6-12(2)8-14(7-11)16(19(25)26)17(20)18(24)13-4-3-5-15(9-13)22-10-23-21/h3-10H,20-21H2,1-2H3,(H,22,23)(H,25,26)
InChIKeyYONNSVXWCKTTDF-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.06
Rot. Bonds6

About 3-amino-2-(3,5-dimethylphenyl)-4-[3-(hydrazinylmethylideneamino)phenyl]-4-oxobut-2-enoic acid

3-amino-2-(3,5-dimethylphenyl)-4-[3-(hydrazinylmethylideneamino)phenyl]-4-oxobut-2-enoic acid (PubChem CID 173309447) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3-amino-2-(3,5-dimethylphenyl)-4-[3-(hydrazinylmethylideneamino)phenyl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name3-amino-2-(3,5-dimethylphenyl)-4-[3-(hydrazinylmethylideneamino)phenyl]-4-oxobut-2-enoic acid
PubChem CID173309447
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name3-amino-2-(3,5-dimethylphenyl)-4-[3-(hydrazinylmethylideneamino)phenyl]-4-oxobut-2-enoic acid
SMILESCc1cc(C)cc(C(C(=O)O)=C(N)C(=O)c2cccc(/N=C/NN)c2)c1
InChIInChI=1S/C19H20N4O3/c1-11-6-12(2)8-14(7-11)16(19(25)26)17(20)18(24)13-4-3-5-15(9-13)22-10-23-21/h3-10H,20-21H2,1-2H3,(H,22,23)(H,25,26)
InChIKeyYONNSVXWCKTTDF-UHFFFAOYSA-N
XLogP2.06
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-amino-2-(3,5-dimethylphenyl)-4-[3-(hydrazinylmethylideneamino)phenyl]-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3,5-dimethylphenyl)-4-[3-(hydrazinylmethylideneamino)phenyl]-4-oxobut-2-enoic acid?
The IUPAC name of 3-amino-2-(3,5-dimethylphenyl)-4-[3-(hydrazinylmethylideneamino)phenyl]-4-oxobut-2-enoic acid (CID 173309447) is 3-amino-2-(3,5-dimethylphenyl)-4-[3-(hydrazinylmethylideneamino)phenyl]-4-oxobut-2-enoic acid.
What is the SMILES notation for 3-amino-2-(3,5-dimethylphenyl)-4-[3-(hydrazinylmethylideneamino)phenyl]-4-oxobut-2-enoic acid?
The canonical SMILES for 3-amino-2-(3,5-dimethylphenyl)-4-[3-(hydrazinylmethylideneamino)phenyl]-4-oxobut-2-enoic acid is Cc1cc(C)cc(C(C(=O)O)=C(N)C(=O)c2cccc(/N=C/NN)c2)c1.
What is the InChIKey of 3-amino-2-(3,5-dimethylphenyl)-4-[3-(hydrazinylmethylideneamino)phenyl]-4-oxobut-2-enoic acid?
The InChIKey is YONNSVXWCKTTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-11-6-12(2)8-14(7-11)16(19(25)26)17(20)18(24)13-4-3-5-15(9-13)22-10-23-21/h3-10H,20-21H2,1-2H3,(H,22,23)(H,25,26).
What are the key properties of 3-amino-2-(3,5-dimethylphenyl)-4-[3-(hydrazinylmethylideneamino)phenyl]-4-oxobut-2-enoic acid?
3-amino-2-(3,5-dimethylphenyl)-4-[3-(hydrazinylmethylideneamino)phenyl]-4-oxobut-2-enoic acid has a molecular weight of 352.39 g/mol, XLogP of 2.06, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3,5-dimethylphenyl)-4-[3-(hydrazinylmethylideneamino)phenyl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 173309447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).