[1-amino-2-(2-methoxyphenyl)ethylidene]-(3,4-dimethoxybenzoyl)oxyazanium

C18H21N2O5+ — CID 4225617

IUPAC[1-amino-2-(2-methoxyphenyl)ethylidene]-(3,4-dimethoxybenzoyl)oxyazanium
SMILESCOc1ccccc1CC(N)=[NH+]OC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H20N2O5/c1-22-14-7-5-4-6-12(14)11-17(19)20-25-18(21)13-8-9-15(23-2)16(10-13)24-3/h4-10H,11H2,1-3H3,(H2,19,20)/p+1
InChIKeyRDUXHEIFRMJTMH-UHFFFAOYSA-O
MW345.38 g/mol
LogP0.46
Rot. Bonds7

About [1-amino-2-(2-methoxyphenyl)ethylidene]-(3,4-dimethoxybenzoyl)oxyazanium

[1-amino-2-(2-methoxyphenyl)ethylidene]-(3,4-dimethoxybenzoyl)oxyazanium (PubChem CID 4225617) has the molecular formula C18H21N2O5+ and a molecular weight of 345.38 g/mol. Its IUPAC name is [1-amino-2-(2-methoxyphenyl)ethylidene]-(3,4-dimethoxybenzoyl)oxyazanium.

Molecular Properties

Compound Name[1-amino-2-(2-methoxyphenyl)ethylidene]-(3,4-dimethoxybenzoyl)oxyazanium
PubChem CID4225617
Molecular FormulaC18H21N2O5+
Molecular Weight345.38 g/mol
Exact Mass345.14
IUPAC Name[1-amino-2-(2-methoxyphenyl)ethylidene]-(3,4-dimethoxybenzoyl)oxyazanium
SMILESCOc1ccccc1CC(N)=[NH+]OC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H20N2O5/c1-22-14-7-5-4-6-12(14)11-17(19)20-25-18(21)13-8-9-15(23-2)16(10-13)24-3/h4-10H,11H2,1-3H3,(H2,19,20)/p+1
InChIKeyRDUXHEIFRMJTMH-UHFFFAOYSA-O
XLogP0.46
TPSA93.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 50.46
H-Bond Donors ≤ 52
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': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[amino-(3,4-dimethoxyphenyl)methylidene]-benzoyloxyazanium
CID 4086386
[1-amino-2-(2-methoxyphenyl)ethylidene]-[2-(4-methylphenoxy)acetyl]oxyazanium
CID 4993866
3,4-dimethoxy-N'-[2-(2-methoxyphenyl)acetyl]benzohydrazide
CID 24645288
(2-nitrophenyl)methyl 3,4-dimethoxybenzoate
CID 3965784
methylsulfanylmethyl 3,4-dimethoxybenzoate
CID 70677984
(2-chlorophenyl) 3,4-dimethoxybenzoate
CID 19181520
methyl 3-methoxy-4-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethoxy]benzoate
CID 8808009
3,4-dimethoxy-N-[3-(2-methoxyphenyl)propyl]benzamide
CID 99995361
ethyl 4-methoxy-3-[(2-methylphenyl)methoxy]benzoate
CID 91681650
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422
[[amino(phenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 2213299

Frequently Asked Questions

What is the IUPAC name of [1-amino-2-(2-methoxyphenyl)ethylidene]-(3,4-dimethoxybenzoyl)oxyazanium?
The IUPAC name of [1-amino-2-(2-methoxyphenyl)ethylidene]-(3,4-dimethoxybenzoyl)oxyazanium (CID 4225617) is [1-amino-2-(2-methoxyphenyl)ethylidene]-(3,4-dimethoxybenzoyl)oxyazanium.
What is the SMILES notation for [1-amino-2-(2-methoxyphenyl)ethylidene]-(3,4-dimethoxybenzoyl)oxyazanium?
The canonical SMILES for [1-amino-2-(2-methoxyphenyl)ethylidene]-(3,4-dimethoxybenzoyl)oxyazanium is COc1ccccc1CC(N)=[NH+]OC(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of [1-amino-2-(2-methoxyphenyl)ethylidene]-(3,4-dimethoxybenzoyl)oxyazanium?
The InChIKey is RDUXHEIFRMJTMH-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20N2O5/c1-22-14-7-5-4-6-12(14)11-17(19)20-25-18(21)13-8-9-15(23-2)16(10-13)24-3/h4-10H,11H2,1-3H3,(H2,19,20)/p+1.
What are the key properties of [1-amino-2-(2-methoxyphenyl)ethylidene]-(3,4-dimethoxybenzoyl)oxyazanium?
[1-amino-2-(2-methoxyphenyl)ethylidene]-(3,4-dimethoxybenzoyl)oxyazanium has a molecular weight of 345.38 g/mol, XLogP of 0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-(2-methoxyphenyl)ethylidene]-(3,4-dimethoxybenzoyl)oxyazanium is sourced from PubChem (CID 4225617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).