[amino-(4-methoxyphenyl)methylidene]-[2-(4-chloro-2-methylphenoxy)acetyl]oxyazanium

C17H18ClN2O4+ — CID 3446606

IUPAC[amino-(4-methoxyphenyl)methylidene]-[2-(4-chloro-2-methylphenoxy)acetyl]oxyazanium
SMILESCOc1ccc(C(N)=[NH+]OC(=O)COc2ccc(Cl)cc2C)cc1
InChIInChI=1S/C17H17ClN2O4/c1-11-9-13(18)5-8-15(11)23-10-16(21)24-20-17(19)12-3-6-14(22-2)7-4-12/h3-9H,10H2,1-2H3,(H2,19,20)/p+1
InChIKeyKYQSTOFKXQWQOI-UHFFFAOYSA-O
MW349.79 g/mol
LogP0.98
Rot. Bonds6

About [amino-(4-methoxyphenyl)methylidene]-[2-(4-chloro-2-methylphenoxy)acetyl]oxyazanium

[amino-(4-methoxyphenyl)methylidene]-[2-(4-chloro-2-methylphenoxy)acetyl]oxyazanium (PubChem CID 3446606) has the molecular formula C17H18ClN2O4+ and a molecular weight of 349.79 g/mol. Its IUPAC name is [amino-(4-methoxyphenyl)methylidene]-[2-(4-chloro-2-methylphenoxy)acetyl]oxyazanium.

Molecular Properties

Compound Name[amino-(4-methoxyphenyl)methylidene]-[2-(4-chloro-2-methylphenoxy)acetyl]oxyazanium
PubChem CID3446606
Molecular FormulaC17H18ClN2O4+
Molecular Weight349.79 g/mol
Exact Mass349.09
IUPAC Name[amino-(4-methoxyphenyl)methylidene]-[2-(4-chloro-2-methylphenoxy)acetyl]oxyazanium
SMILESCOc1ccc(C(N)=[NH+]OC(=O)COc2ccc(Cl)cc2C)cc1
InChIInChI=1S/C17H17ClN2O4/c1-11-9-13(18)5-8-15(11)23-10-16(21)24-20-17(19)12-3-6-14(22-2)7-4-12/h3-9H,10H2,1-2H3,(H2,19,20)/p+1
InChIKeyKYQSTOFKXQWQOI-UHFFFAOYSA-O
XLogP0.98
TPSA84.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [amino-(4-methoxyphenyl)methylidene]-[2-(4-chloro-2-methylphenoxy)acetyl]oxyazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 7628185
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
(5-acetyl-2-methoxyphenyl)methyl 2-(4-chloro-2-methylphenoxy)acetate
CID 7779381
(4-chloro-3-methylphenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 917935
acetyl 2-(4-chloro-2-methylphenoxy)acetate
CID 175377307
(4-methoxyphenyl) 2-(2,4-dichlorophenoxy)acetate
CID 914130
[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 9230887
[4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19180152
[[amino(pyridin-4-yl)methylidene]amino] 2-(4-chloro-2-methylphenoxy)acetate
CID 2869532
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 55314951
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 8021138
[amino-(4-methylphenyl)methylidene]-[2-(1-bromonaphthalen-2-yl)oxyacetyl]oxyazanium
CID 2216115

Frequently Asked Questions

What is the IUPAC name of [amino-(4-methoxyphenyl)methylidene]-[2-(4-chloro-2-methylphenoxy)acetyl]oxyazanium?
The IUPAC name of [amino-(4-methoxyphenyl)methylidene]-[2-(4-chloro-2-methylphenoxy)acetyl]oxyazanium (CID 3446606) is [amino-(4-methoxyphenyl)methylidene]-[2-(4-chloro-2-methylphenoxy)acetyl]oxyazanium.
What is the SMILES notation for [amino-(4-methoxyphenyl)methylidene]-[2-(4-chloro-2-methylphenoxy)acetyl]oxyazanium?
The canonical SMILES for [amino-(4-methoxyphenyl)methylidene]-[2-(4-chloro-2-methylphenoxy)acetyl]oxyazanium is COc1ccc(C(N)=[NH+]OC(=O)COc2ccc(Cl)cc2C)cc1.
What is the InChIKey of [amino-(4-methoxyphenyl)methylidene]-[2-(4-chloro-2-methylphenoxy)acetyl]oxyazanium?
The InChIKey is KYQSTOFKXQWQOI-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17ClN2O4/c1-11-9-13(18)5-8-15(11)23-10-16(21)24-20-17(19)12-3-6-14(22-2)7-4-12/h3-9H,10H2,1-2H3,(H2,19,20)/p+1.
What are the key properties of [amino-(4-methoxyphenyl)methylidene]-[2-(4-chloro-2-methylphenoxy)acetyl]oxyazanium?
[amino-(4-methoxyphenyl)methylidene]-[2-(4-chloro-2-methylphenoxy)acetyl]oxyazanium has a molecular weight of 349.79 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(4-methoxyphenyl)methylidene]-[2-(4-chloro-2-methylphenoxy)acetyl]oxyazanium is sourced from PubChem (CID 3446606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).