[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-bromophenoxy)acetate

C17H17BrN2O5 — CID 2885626

IUPAC[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-bromophenoxy)acetate
SMILESCOc1ccc(C(N)=NOC(=O)COc2ccc(Br)cc2)cc1OC
InChIInChI=1S/C17H17BrN2O5/c1-22-14-8-3-11(9-15(14)23-2)17(19)20-25-16(21)10-24-13-6-4-12(18)5-7-13/h3-9H,10H2,1-2H3,(H2,19,20)
InChIKeyPZHZVOGDMPNEBO-UHFFFAOYSA-N
MW409.24 g/mol
LogP2.71
Rot. Bonds7

About [[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-bromophenoxy)acetate

[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-bromophenoxy)acetate (PubChem CID 2885626) has the molecular formula C17H17BrN2O5 and a molecular weight of 409.24 g/mol. Its IUPAC name is [[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-bromophenoxy)acetate.

Molecular Properties

Compound Name[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-bromophenoxy)acetate
PubChem CID2885626
Molecular FormulaC17H17BrN2O5
Molecular Weight409.24 g/mol
Exact Mass408.03
IUPAC Name[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-bromophenoxy)acetate
SMILESCOc1ccc(C(N)=NOC(=O)COc2ccc(Br)cc2)cc1OC
InChIInChI=1S/C17H17BrN2O5/c1-22-14-8-3-11(9-15(14)23-2)17(19)20-25-16(21)10-24-13-6-4-12(18)5-7-13/h3-9H,10H2,1-2H3,(H2,19,20)
InChIKeyPZHZVOGDMPNEBO-UHFFFAOYSA-N
XLogP2.71
TPSA92.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.24
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-chlorophenyl)methylidene]amino] 2-(4-bromophenoxy)acetate
CID 2885364
[[amino-(4-bromophenyl)methylidene]amino] 2-(4-propan-2-ylphenoxy)acetate
CID 2193249
[(E)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-methoxyphenyl)acetate
CID 17373666
[[amino-(3-bromophenyl)methylidene]amino] 2-(2-methoxyphenoxy)acetate
CID 3880243
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(2-chlorophenoxy)acetate
CID 2903300
[[amino-(4-methoxyphenyl)methylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate
CID 2885077
[[amino-(4-bromophenyl)methylidene]amino] 2-(2,5-dimethylphenoxy)acetate
CID 2913710
[[amino-(4-bromophenyl)methylidene]amino] 2-(4-methoxyphenyl)acetate
CID 2911615
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-bromobenzoate
CID 19298217
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-methylphenyl)acetate
CID 2944500
(2-methoxyphenyl) 2-(4-bromophenoxy)acetate
CID 78777315
2-(4-bromophenoxy)-N-[(Z)-1-(3,4-dimethoxyphenyl)propylideneamino]acetamide
CID 6534157

Frequently Asked Questions

What is the IUPAC name of [[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-bromophenoxy)acetate?
The IUPAC name of [[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-bromophenoxy)acetate (CID 2885626) is [[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-bromophenoxy)acetate.
What is the SMILES notation for [[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-bromophenoxy)acetate?
The canonical SMILES for [[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-bromophenoxy)acetate is COc1ccc(C(N)=NOC(=O)COc2ccc(Br)cc2)cc1OC.
What is the InChIKey of [[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-bromophenoxy)acetate?
The InChIKey is PZHZVOGDMPNEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O5/c1-22-14-8-3-11(9-15(14)23-2)17(19)20-25-16(21)10-24-13-6-4-12(18)5-7-13/h3-9H,10H2,1-2H3,(H2,19,20).
What are the key properties of [[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-bromophenoxy)acetate?
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-bromophenoxy)acetate has a molecular weight of 409.24 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-bromophenoxy)acetate is sourced from PubChem (CID 2885626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).