2-[4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetic acid

C16H19N3O6 — CID 8990084

IUPAC2-[4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(/C=N\NC(=O)C(=O)NC2CC2)ccc1OCC(=O)O
InChIInChI=1S/C16H19N3O6/c1-2-24-13-7-10(3-6-12(13)25-9-14(20)21)8-17-19-16(23)15(22)18-11-4-5-11/h3,6-8,11H,2,4-5,9H2,1H3,(H,18,22)(H,19,23)(H,20,21)/b17-8-
InChIKeyIDQLSZAOAYPQCR-IUXPMGMMSA-N
MW349.34 g/mol
LogP0.28
Rot. Bonds8

About 2-[4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetic acid

2-[4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetic acid (PubChem CID 8990084) has the molecular formula C16H19N3O6 and a molecular weight of 349.34 g/mol. Its IUPAC name is 2-[4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetic acid
PubChem CID8990084
Molecular FormulaC16H19N3O6
Molecular Weight349.34 g/mol
Exact Mass349.13
IUPAC Name2-[4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(/C=N\NC(=O)C(=O)NC2CC2)ccc1OCC(=O)O
InChIInChI=1S/C16H19N3O6/c1-2-24-13-7-10(3-6-12(13)25-9-14(20)21)8-17-19-16(23)15(22)18-11-4-5-11/h3,6-8,11H,2,4-5,9H2,1H3,(H,18,22)(H,19,23)(H,20,21)/b17-8-
InChIKeyIDQLSZAOAYPQCR-IUXPMGMMSA-N
XLogP0.28
TPSA126.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-cyclopropyl-N'-[(Z)-[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]oxamide
CID 126267752
N-cyclopentyl-N'-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]oxamide
CID 21211563
N-cyclopropyl-N'-[(Z)-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126257689
N-cyclopropyl-N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide
CID 126268690
N'-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-N-cyclopropyloxamide
CID 8931670
N-cycloheptyl-N'-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]oxamide
CID 4678168
N-cycloheptyl-N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]oxamide
CID 135607606
2-[2-ethoxy-4-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 8990088
N-cyclopropyl-N'-[(Z)-[4-[2-(4-ethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 126269134
2-[2-chloro-4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 8989928
N-cyclopropyl-N'-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]oxamide
CID 137048193
N-cyclopropyl-N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 126279501

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetic acid (CID 8990084) is 2-[4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetic acid is CCOc1cc(/C=N\NC(=O)C(=O)NC2CC2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetic acid?
The InChIKey is IDQLSZAOAYPQCR-IUXPMGMMSA-N. The full InChI is InChI=1S/C16H19N3O6/c1-2-24-13-7-10(3-6-12(13)25-9-14(20)21)8-17-19-16(23)15(22)18-11-4-5-11/h3,6-8,11H,2,4-5,9H2,1H3,(H,18,22)(H,19,23)(H,20,21)/b17-8-.
What are the key properties of 2-[4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetic acid?
2-[4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetic acid has a molecular weight of 349.34 g/mol, XLogP of 0.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 8990084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).