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

C20H23N5O5 — CID 168591929

IUPACmethyl 2-[[2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate
SMILESCCOc1cc(C=NN=C(N)N)ccc1OCC(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C20H23N5O5/c1-3-29-17-10-13(11-23-25-20(21)22)8-9-16(17)30-12-18(26)24-15-7-5-4-6-14(15)19(27)28-2/h4-11H,3,12H2,1-2H3,(H,24,26)(H4,21,22,25)
InChIKeyBFFZQKOXDLSKGM-UHFFFAOYSA-N
MW413.43 g/mol
LogP1.50
Rot. Bonds9

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

methyl 2-[[2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate (PubChem CID 168591929) has the molecular formula C20H23N5O5 and a molecular weight of 413.43 g/mol. Its IUPAC name is methyl 2-[[2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate
PubChem CID168591929
Molecular FormulaC20H23N5O5
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Namemethyl 2-[[2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate
SMILESCCOc1cc(C=NN=C(N)N)ccc1OCC(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C20H23N5O5/c1-3-29-17-10-13(11-23-25-20(21)22)8-9-16(17)30-12-18(26)24-15-7-5-4-6-14(15)19(27)28-2/h4-11H,3,12H2,1-2H3,(H,24,26)(H4,21,22,25)
InChIKeyBFFZQKOXDLSKGM-UHFFFAOYSA-N
XLogP1.50
TPSA150.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 51.50
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-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate
CID 168592108
2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]-N-naphthalen-1-ylacetamide
CID 168592112
methyl 2-[[2-[2-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate
CID 172926527
methyl 2-[[2-[2-methoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetyl]amino]benzoate
CID 169383486
2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 19617913
2-[(3-ethoxy-4-methoxyphenyl)methylideneamino]guanidine
CID 2716681
2-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-phenoxyphenyl)acetamide
CID 110341184
N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-2-[(2-bromobenzoyl)amino]benzamide
CID 6262437
2-[5-[(E)-[[2-(2-ethoxyphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetamide
CID 42998044
2-[2-chloro-4-[(diaminomethylidenehydrazinylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 168591939
2-amino-4-[3-ethoxy-4-[2-(2-methoxycarbonylanilino)-2-oxoethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407179
2-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]guanidine
CID 112538748

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate (CID 168591929) is methyl 2-[[2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate is CCOc1cc(C=NN=C(N)N)ccc1OCC(=O)Nc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[[2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate?
The InChIKey is BFFZQKOXDLSKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O5/c1-3-29-17-10-13(11-23-25-20(21)22)8-9-16(17)30-12-18(26)24-15-7-5-4-6-14(15)19(27)28-2/h4-11H,3,12H2,1-2H3,(H,24,26)(H4,21,22,25).
What are the key properties of methyl 2-[[2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate?
methyl 2-[[2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate has a molecular weight of 413.43 g/mol, XLogP of 1.50, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate is sourced from PubChem (CID 168591929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).