[(Z)-[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate

C18H19BrN2O4 — CID 5348086

IUPAC[(Z)-[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate
SMILESCOc1ccc(C/C(N)=N/OC(=O)COc2ccc(Br)c(C)c2)cc1
InChIInChI=1S/C18H19BrN2O4/c1-12-9-15(7-8-16(12)19)24-11-18(22)25-21-17(20)10-13-3-5-14(23-2)6-4-13/h3-9H,10-11H2,1-2H3,(H2,20,21)
InChIKeyNBXRCXHVYYZJML-UHFFFAOYSA-N
MW407.26 g/mol
LogP3.20
Rot. Bonds7

About [(Z)-[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate

[(Z)-[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate (PubChem CID 5348086) has the molecular formula C18H19BrN2O4 and a molecular weight of 407.26 g/mol. Its IUPAC name is [(Z)-[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate.

Molecular Properties

Compound Name[(Z)-[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate
PubChem CID5348086
Molecular FormulaC18H19BrN2O4
Molecular Weight407.26 g/mol
Exact Mass406.05
IUPAC Name[(Z)-[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate
SMILESCOc1ccc(C/C(N)=N/OC(=O)COc2ccc(Br)c(C)c2)cc1
InChIInChI=1S/C18H19BrN2O4/c1-12-9-15(7-8-16(12)19)24-11-18(22)25-21-17(20)10-13-3-5-14(23-2)6-4-13/h3-9H,10-11H2,1-2H3,(H2,20,21)
InChIKeyNBXRCXHVYYZJML-UHFFFAOYSA-N
XLogP3.20
TPSA83.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 53.20
H-Bond Donors ≤ 51
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'}

Analyze [(Z)-[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate?
The IUPAC name of [(Z)-[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate (CID 5348086) is [(Z)-[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate.
What is the SMILES notation for [(Z)-[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate?
The canonical SMILES for [(Z)-[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate is COc1ccc(C/C(N)=N/OC(=O)COc2ccc(Br)c(C)c2)cc1.
What is the InChIKey of [(Z)-[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate?
The InChIKey is NBXRCXHVYYZJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O4/c1-12-9-15(7-8-16(12)19)24-11-18(22)25-21-17(20)10-13-3-5-14(23-2)6-4-13/h3-9H,10-11H2,1-2H3,(H2,20,21).
What are the key properties of [(Z)-[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate?
[(Z)-[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate has a molecular weight of 407.26 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate is sourced from PubChem (CID 5348086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).