2-[4-[(Z)-[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid

C19H19N3O5 — CID 8989747

IUPAC2-[4-[(Z)-[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCc1cccc(NC(=O)C(=O)N/N=C\c2ccc(OCC(=O)O)cc2)c1C
InChIInChI=1S/C19H19N3O5/c1-12-4-3-5-16(13(12)2)21-18(25)19(26)22-20-10-14-6-8-15(9-7-14)27-11-17(23)24/h3-10H,11H2,1-2H3,(H,21,25)(H,22,26)(H,23,24)/b20-10-
InChIKeyHRECYLQHRVIFMO-JMIUGGIZSA-N
MW369.38 g/mol
LogP1.86
Rot. Bonds6

About 2-[4-[(Z)-[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid

2-[4-[(Z)-[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 8989747) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is 2-[4-[(Z)-[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID8989747
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name2-[4-[(Z)-[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCc1cccc(NC(=O)C(=O)N/N=C\c2ccc(OCC(=O)O)cc2)c1C
InChIInChI=1S/C19H19N3O5/c1-12-4-3-5-16(13(12)2)21-18(25)19(26)22-20-10-14-6-8-15(9-7-14)27-11-17(23)24/h3-10H,11H2,1-2H3,(H,21,25)(H,22,26)(H,23,24)/b20-10-
InChIKeyHRECYLQHRVIFMO-JMIUGGIZSA-N
XLogP1.86
TPSA117.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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-(2,3-dimethylphenyl)-N'-[(Z)-(4-propoxyphenyl)methylideneamino]oxamide
CID 8988908
N'-[(Z)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 126167618
N-(2,3-dimethylphenyl)-N'-[(4-methoxyphenyl)methylideneamino]oxamide
CID 4620336
N'-[(Z)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126268895
N'-[(Z)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 126181865
2-[4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 4097734
N-(2,3-dimethylphenyl)-N'-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]oxamide
CID 8899667
N-cyclopropyl-N'-[(Z)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126278983
N-(3-chlorophenyl)-N'-[(Z)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126271690
N'-[(Z)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide
CID 126272488
methyl 4-[[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate
CID 3877148
2-[4-[(Z)-[[2-oxo-2-[2-(phenylcarbamoyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6010454

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 8989747) is 2-[4-[(Z)-[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid is Cc1cccc(NC(=O)C(=O)N/N=C\c2ccc(OCC(=O)O)cc2)c1C.
What is the InChIKey of 2-[4-[(Z)-[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is HRECYLQHRVIFMO-JMIUGGIZSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-12-4-3-5-16(13(12)2)21-18(25)19(26)22-20-10-14-6-8-15(9-7-14)27-11-17(23)24/h3-10H,11H2,1-2H3,(H,21,25)(H,22,26)(H,23,24)/b20-10-.
What are the key properties of 2-[4-[(Z)-[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
2-[4-[(Z)-[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 369.38 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 8989747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).