2-[2-[(Z)-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate

C19H16N3O7- — CID 8989534

IUPAC2-[2-[(Z)-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESO=C([O-])COc1ccccc1/C=N\NC(=O)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H17N3O7/c23-17(24)10-27-14-4-2-1-3-13(14)9-21-22-19(26)18(25)20-8-12-5-6-15-16(7-12)29-11-28-15/h1-7,9H,8,10-11H2,(H,20,25)(H,22,26)(H,23,24)/p-1/b21-9-
InChIKeyNTCYDWCBQRBICF-NKVSQWTQSA-M
MW398.35 g/mol
LogP-0.69
Rot. Bonds7

About 2-[2-[(Z)-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate

2-[2-[(Z)-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 8989534) has the molecular formula C19H16N3O7- and a molecular weight of 398.35 g/mol. Its IUPAC name is 2-[2-[(Z)-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[2-[(Z)-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID8989534
Molecular FormulaC19H16N3O7-
Molecular Weight398.35 g/mol
Exact Mass398.10
IUPAC Name2-[2-[(Z)-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESO=C([O-])COc1ccccc1/C=N\NC(=O)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H17N3O7/c23-17(24)10-27-14-4-2-1-3-13(14)9-21-22-19(26)18(25)20-8-12-5-6-15-16(7-12)29-11-28-15/h1-7,9H,8,10-11H2,(H,20,25)(H,22,26)(H,23,24)/p-1/b21-9-
InChIKeyNTCYDWCBQRBICF-NKVSQWTQSA-M
XLogP-0.69
TPSA138.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.35
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 3284924
2-[2-[(Z)-[[2-(benzylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8989556
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 136919905
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 3554290
N-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide
CID 3730801
1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(2-ethoxyphenyl)methylideneamino]thiourea
CID 9213315
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-(2,6-dichlorophenyl)methylideneamino]oxamide
CID 8896575
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]oxamide
CID 3127479
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[5-chloro-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide
CID 126162514
2-[2-[(Z)-[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8989560
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(4-tert-butylphenyl)methylideneamino]oxamide
CID 3126769
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(2-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126264110

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of 2-[2-[(Z)-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate (CID 8989534) is 2-[2-[(Z)-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for 2-[2-[(Z)-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for 2-[2-[(Z)-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate is O=C([O-])COc1ccccc1/C=N\NC(=O)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[2-[(Z)-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is NTCYDWCBQRBICF-NKVSQWTQSA-M. The full InChI is InChI=1S/C19H17N3O7/c23-17(24)10-27-14-4-2-1-3-13(14)9-21-22-19(26)18(25)20-8-12-5-6-15-16(7-12)29-11-28-15/h1-7,9H,8,10-11H2,(H,20,25)(H,22,26)(H,23,24)/p-1/b21-9-.
What are the key properties of 2-[2-[(Z)-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate?
2-[2-[(Z)-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 398.35 g/mol, XLogP of -0.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 8989534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).