[1-amino-2-(2-methoxyphenyl)ethylidene]-[2-(3-methylphenoxy)acetyl]oxyazanium

C18H21N2O4+ — CID 3587926

IUPAC[1-amino-2-(2-methoxyphenyl)ethylidene]-[2-(3-methylphenoxy)acetyl]oxyazanium
SMILESCOc1ccccc1CC(N)=[NH+]OC(=O)COc1cccc(C)c1
InChIInChI=1S/C18H20N2O4/c1-13-6-5-8-15(10-13)23-12-18(21)24-20-17(19)11-14-7-3-4-9-16(14)22-2/h3-10H,11-12H2,1-2H3,(H2,19,20)/p+1
InChIKeyJQDHRIAWZMVYHJ-UHFFFAOYSA-O
MW329.38 g/mol
LogP0.52
Rot. Bonds7

About [1-amino-2-(2-methoxyphenyl)ethylidene]-[2-(3-methylphenoxy)acetyl]oxyazanium

[1-amino-2-(2-methoxyphenyl)ethylidene]-[2-(3-methylphenoxy)acetyl]oxyazanium (PubChem CID 3587926) has the molecular formula C18H21N2O4+ and a molecular weight of 329.38 g/mol. Its IUPAC name is [1-amino-2-(2-methoxyphenyl)ethylidene]-[2-(3-methylphenoxy)acetyl]oxyazanium.

Molecular Properties

Compound Name[1-amino-2-(2-methoxyphenyl)ethylidene]-[2-(3-methylphenoxy)acetyl]oxyazanium
PubChem CID3587926
Molecular FormulaC18H21N2O4+
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Name[1-amino-2-(2-methoxyphenyl)ethylidene]-[2-(3-methylphenoxy)acetyl]oxyazanium
SMILESCOc1ccccc1CC(N)=[NH+]OC(=O)COc1cccc(C)c1
InChIInChI=1S/C18H20N2O4/c1-13-6-5-8-15(10-13)23-12-18(21)24-20-17(19)11-14-7-3-4-9-16(14)22-2/h3-10H,11-12H2,1-2H3,(H2,19,20)/p+1
InChIKeyJQDHRIAWZMVYHJ-UHFFFAOYSA-O
XLogP0.52
TPSA84.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 50.52
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'}

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Related Compounds

[1-amino-2-(2-methoxyphenyl)ethylidene]-[2-(4-methylphenoxy)acetyl]oxyazanium
CID 4993866
[1-amino-2-(2-methoxyphenyl)ethylidene]-(3,4-dimethoxybenzoyl)oxyazanium
CID 4225617
3-(2-methoxyphenyl)-N'-[2-(3-methylphenoxy)acetyl]propanehydrazide
CID 26901623
N-[3-(2-amino-2-oxoethoxy)phenyl]-2-(2-methoxyphenyl)acetamide
CID 18155390
[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 41466435
(3,5-dimethylphenyl) 2-(3-methylphenoxy)acetate
CID 19167596
2-(3,4-dimethoxyphenyl)-N'-[2-(3-methylphenoxy)acetyl]acetohydrazide
CID 7808998
propyl 2-(3-methylphenoxy)acetate
CID 78907736
(2-phenylphenyl) 2-(3-methylphenoxy)acetate
CID 922978
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 7433817
1-(hydroperoxymethyl)-2-methoxybenzene;1-methoxy-3-methylbenzene
CID 90836211
[2-(carbamoylamino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 7853444

Frequently Asked Questions

What is the IUPAC name of [1-amino-2-(2-methoxyphenyl)ethylidene]-[2-(3-methylphenoxy)acetyl]oxyazanium?
The IUPAC name of [1-amino-2-(2-methoxyphenyl)ethylidene]-[2-(3-methylphenoxy)acetyl]oxyazanium (CID 3587926) is [1-amino-2-(2-methoxyphenyl)ethylidene]-[2-(3-methylphenoxy)acetyl]oxyazanium.
What is the SMILES notation for [1-amino-2-(2-methoxyphenyl)ethylidene]-[2-(3-methylphenoxy)acetyl]oxyazanium?
The canonical SMILES for [1-amino-2-(2-methoxyphenyl)ethylidene]-[2-(3-methylphenoxy)acetyl]oxyazanium is COc1ccccc1CC(N)=[NH+]OC(=O)COc1cccc(C)c1.
What is the InChIKey of [1-amino-2-(2-methoxyphenyl)ethylidene]-[2-(3-methylphenoxy)acetyl]oxyazanium?
The InChIKey is JQDHRIAWZMVYHJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20N2O4/c1-13-6-5-8-15(10-13)23-12-18(21)24-20-17(19)11-14-7-3-4-9-16(14)22-2/h3-10H,11-12H2,1-2H3,(H2,19,20)/p+1.
What are the key properties of [1-amino-2-(2-methoxyphenyl)ethylidene]-[2-(3-methylphenoxy)acetyl]oxyazanium?
[1-amino-2-(2-methoxyphenyl)ethylidene]-[2-(3-methylphenoxy)acetyl]oxyazanium has a molecular weight of 329.38 g/mol, XLogP of 0.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-(2-methoxyphenyl)ethylidene]-[2-(3-methylphenoxy)acetyl]oxyazanium is sourced from PubChem (CID 3587926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).