2-[5-[(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]-2-phenylacetic acid

C17H18N4O4 — CID 168591498

IUPAC2-[5-[(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]-2-phenylacetic acid
SMILESCOc1ccc(C=NN=C(N)N)cc1OC(C(=O)O)c1ccccc1
InChIInChI=1S/C17H18N4O4/c1-24-13-8-7-11(10-20-21-17(18)19)9-14(13)25-15(16(22)23)12-5-3-2-4-6-12/h2-10,15H,1H3,(H,22,23)(H4,18,19,21)
InChIKeyRDFVHYGQSBIXEW-UHFFFAOYSA-N
MW342.36 g/mol
LogP1.51
Rot. Bonds7

About 2-[5-[(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]-2-phenylacetic acid

2-[5-[(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]-2-phenylacetic acid (PubChem CID 168591498) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 2-[5-[(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[5-[(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]-2-phenylacetic acid
PubChem CID168591498
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name2-[5-[(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]-2-phenylacetic acid
SMILESCOc1ccc(C=NN=C(N)N)cc1OC(C(=O)O)c1ccccc1
InChIInChI=1S/C17H18N4O4/c1-24-13-8-7-11(10-20-21-17(18)19)9-14(13)25-15(16(22)23)12-5-3-2-4-6-12/h2-10,15H,1H3,(H,22,23)(H4,18,19,21)
InChIKeyRDFVHYGQSBIXEW-UHFFFAOYSA-N
XLogP1.51
TPSA132.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.51
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-[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetic acid
CID 168613507
methyl 2-[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetate
CID 168613509
[4-[(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenyl] 2-methylpropanoate
CID 168590735
2-[(4-methoxy-3-phenylphenyl)methylideneamino]guanidine
CID 168591706
2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]propanoic acid
CID 168592580
2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]guanidine
CID 135460252
2-[(3-ethoxy-4-methoxyphenyl)methylideneamino]guanidine
CID 2716681
2-[(4-fluoro-3-methoxyphenyl)methylideneamino]guanidine
CID 168592573
2-[5-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetic acid
CID 168625134
2-[(E)-[3-[5-[5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]pentoxy]-4-methoxyphenyl]methylideneamino]guanidine
CID 21195025
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-2-phenylacetamide
CID 68551605
2-[4-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]propanoic acid
CID 168591032

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]-2-phenylacetic acid?
The IUPAC name of 2-[5-[(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]-2-phenylacetic acid (CID 168591498) is 2-[5-[(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]-2-phenylacetic acid.
What is the SMILES notation for 2-[5-[(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]-2-phenylacetic acid?
The canonical SMILES for 2-[5-[(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]-2-phenylacetic acid is COc1ccc(C=NN=C(N)N)cc1OC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[5-[(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]-2-phenylacetic acid?
The InChIKey is RDFVHYGQSBIXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-24-13-8-7-11(10-20-21-17(18)19)9-14(13)25-15(16(22)23)12-5-3-2-4-6-12/h2-10,15H,1H3,(H,22,23)(H4,18,19,21).
What are the key properties of 2-[5-[(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]-2-phenylacetic acid?
2-[5-[(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]-2-phenylacetic acid has a molecular weight of 342.36 g/mol, XLogP of 1.51, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]-2-phenylacetic acid is sourced from PubChem (CID 168591498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).