ethyl 2-[3-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetate

C12H16N4O3 — CID 71670101

IUPACethyl 2-[3-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(/C=N\N=C(N)N)c1
InChIInChI=1S/C12H16N4O3/c1-2-18-11(17)8-19-10-5-3-4-9(6-10)7-15-16-12(13)14/h3-7H,2,8H2,1H3,(H4,13,14,16)/b15-7-
InChIKeyYQZPAOUJGFRJSF-CHHVJCJISA-N
MW264.29 g/mol
LogP0.24
Rot. Bonds6

About ethyl 2-[3-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetate

ethyl 2-[3-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetate (PubChem CID 71670101) has the molecular formula C12H16N4O3 and a molecular weight of 264.29 g/mol. Its IUPAC name is ethyl 2-[3-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetate
PubChem CID71670101
Molecular FormulaC12H16N4O3
Molecular Weight264.29 g/mol
Exact Mass264.12
IUPAC Nameethyl 2-[3-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(/C=N\N=C(N)N)c1
InChIInChI=1S/C12H16N4O3/c1-2-18-11(17)8-19-10-5-3-4-9(6-10)7-15-16-12(13)14/h3-7H,2,8H2,1H3,(H4,13,14,16)/b15-7-
InChIKeyYQZPAOUJGFRJSF-CHHVJCJISA-N
XLogP0.24
TPSA112.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-ethoxyphenyl)methylideneamino]guanidine
CID 76880079
ethyl 5-[3-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]pentanoate
CID 168592145
2-[(E)-(3-butoxyphenyl)methylideneamino]guanidine
CID 110340446
ethyl 2-[3-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 17246379
2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]guanidine
CID 168592270
2-[[3-[(4-benzoylphenyl)methoxy]phenyl]methylideneamino]guanidine
CID 74184183
2-[4-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetamide
CID 76873988
2-[(E)-[3-[(4-bromophenyl)methoxy]phenyl]methylideneamino]guanidine
CID 110338183
ethyl 2-[4-bromo-2-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetate
CID 168590773
2-[2-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620144
2-[[3-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]guanidine
CID 168592571
ethyl 2-[3-(2-methylpropoxy)phenoxy]acetate
CID 86689297

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[3-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetate (CID 71670101) is ethyl 2-[3-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[3-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetate is CCOC(=O)COc1cccc(/C=N\N=C(N)N)c1.
What is the InChIKey of ethyl 2-[3-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetate?
The InChIKey is YQZPAOUJGFRJSF-CHHVJCJISA-N. The full InChI is InChI=1S/C12H16N4O3/c1-2-18-11(17)8-19-10-5-3-4-9(6-10)7-15-16-12(13)14/h3-7H,2,8H2,1H3,(H4,13,14,16)/b15-7-.
What are the key properties of ethyl 2-[3-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetate?
ethyl 2-[3-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetate has a molecular weight of 264.29 g/mol, XLogP of 0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 71670101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).