ethyl 4-[[2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate

C21H25N5O5 — CID 168592108

IUPACethyl 4-[[2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COc2ccc(C=NN=C(N)N)cc2OCC)cc1
InChIInChI=1S/C21H25N5O5/c1-3-29-18-11-14(12-24-26-21(22)23)5-10-17(18)31-13-19(27)25-16-8-6-15(7-9-16)20(28)30-4-2/h5-12H,3-4,13H2,1-2H3,(H,25,27)(H4,22,23,26)
InChIKeyDEIZCWNHVCZNBT-UHFFFAOYSA-N
MW427.46 g/mol
LogP1.89
Rot. Bonds10

About ethyl 4-[[2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate

ethyl 4-[[2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate (PubChem CID 168592108) has the molecular formula C21H25N5O5 and a molecular weight of 427.46 g/mol. Its IUPAC name is ethyl 4-[[2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate
PubChem CID168592108
Molecular FormulaC21H25N5O5
Molecular Weight427.46 g/mol
Exact Mass427.19
IUPAC Nameethyl 4-[[2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COc2ccc(C=NN=C(N)N)cc2OCC)cc1
InChIInChI=1S/C21H25N5O5/c1-3-29-18-11-14(12-24-26-21(22)23)5-10-17(18)31-13-19(27)25-16-8-6-15(7-9-16)20(28)30-4-2/h5-12H,3-4,13H2,1-2H3,(H,25,27)(H4,22,23,26)
InChIKeyDEIZCWNHVCZNBT-UHFFFAOYSA-N
XLogP1.89
TPSA150.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

ethyl 4-[[2-[2-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetyl]amino]benzoate
CID 169383326
4-[2-[[3-ethoxy-4-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 4176500
methyl 2-[[2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate
CID 168591929
ethyl 4-[[2-[2-ethoxy-4-[[[4-(2-fluoroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate
CID 4222170
2-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-phenoxyphenyl)acetamide
CID 110341184
N-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 3517800
benzyl N'-[[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
CID 168613084
2-[2-chloro-4-[(diaminomethylidenehydrazinylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 168591939
ethyl 4-[[2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate
CID 5196976
2-[(3-ethoxy-4-methoxyphenyl)methylideneamino]guanidine
CID 2716681
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 30028812
2-[2-ethoxy-4-[(E)-hydroxyiminomethyl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 124549086

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate (CID 168592108) is ethyl 4-[[2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)COc2ccc(C=NN=C(N)N)cc2OCC)cc1.
What is the InChIKey of ethyl 4-[[2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate?
The InChIKey is DEIZCWNHVCZNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5/c1-3-29-18-11-14(12-24-26-21(22)23)5-10-17(18)31-13-19(27)25-16-8-6-15(7-9-16)20(28)30-4-2/h5-12H,3-4,13H2,1-2H3,(H,25,27)(H4,22,23,26).
What are the key properties of ethyl 4-[[2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate?
ethyl 4-[[2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate has a molecular weight of 427.46 g/mol, XLogP of 1.89, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate is sourced from PubChem (CID 168592108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).