2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]propanoic acid

C13H18N4O4 — CID 168592580

IUPAC2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]propanoic acid
SMILESCCOc1cc(C=NN=C(N)N)ccc1OC(C)C(=O)O
InChIInChI=1S/C13H18N4O4/c1-3-20-11-6-9(7-16-17-13(14)15)4-5-10(11)21-8(2)12(18)19/h4-8H,3H2,1-2H3,(H,18,19)(H4,14,15,17)
InChIKeyWEPYZRPGCMTGBR-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.54
Rot. Bonds7

About 2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]propanoic acid

2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]propanoic acid (PubChem CID 168592580) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]propanoic acid
PubChem CID168592580
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]propanoic acid
SMILESCCOc1cc(C=NN=C(N)N)ccc1OC(C)C(=O)O
InChIInChI=1S/C13H18N4O4/c1-3-20-11-6-9(7-16-17-13(14)15)4-5-10(11)21-8(2)12(18)19/h4-8H,3H2,1-2H3,(H,18,19)(H4,14,15,17)
InChIKeyWEPYZRPGCMTGBR-UHFFFAOYSA-N
XLogP0.54
TPSA132.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.54
H-Bond Donors ≤ 53
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-ethoxy-4-methoxyphenyl)methylideneamino]guanidine
CID 2716681
2-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]guanidine
CID 112538748
2-[(4-butoxy-3-ethoxyphenyl)methylideneamino]guanidine
CID 168590622
2-[4-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]propanoic acid
CID 168591032
[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenyl] cyclohexanecarboxylate
CID 168590619
2-[5-[(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]-2-phenylacetic acid
CID 168591498
(2S)-2-[4-[(2-ethoxyphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126019087
ethyl 4-[[2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate
CID 168592108
2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]guanidine
CID 168592322
2-[(E)-[3-[5-[5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]pentoxy]-4-methoxyphenyl]methylideneamino]guanidine
CID 21195025
[4-[(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenyl] 2-methylpropanoate
CID 168590735
(3-ethoxy-4-propan-2-yloxyphenyl)methylidenehydrazine
CID 168529586

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]propanoic acid?
The IUPAC name of 2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]propanoic acid (CID 168592580) is 2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]propanoic acid?
The canonical SMILES for 2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]propanoic acid is CCOc1cc(C=NN=C(N)N)ccc1OC(C)C(=O)O.
What is the InChIKey of 2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]propanoic acid?
The InChIKey is WEPYZRPGCMTGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-3-20-11-6-9(7-16-17-13(14)15)4-5-10(11)21-8(2)12(18)19/h4-8H,3H2,1-2H3,(H,18,19)(H4,14,15,17).
What are the key properties of 2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]propanoic acid?
2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]propanoic acid has a molecular weight of 294.31 g/mol, XLogP of 0.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]propanoic acid is sourced from PubChem (CID 168592580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).