[[amino-(4-methoxyphenyl)methylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate

C17H17BrN2O4 — CID 2885077

IUPAC[[amino-(4-methoxyphenyl)methylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate
SMILESCOc1ccc(C(N)=NOC(=O)COc2ccc(Br)c(C)c2)cc1
InChIInChI=1S/C17H17BrN2O4/c1-11-9-14(7-8-15(11)18)23-10-16(21)24-20-17(19)12-3-5-13(22-2)6-4-12/h3-9H,10H2,1-2H3,(H2,19,20)
InChIKeyKIYQUGYUCBOUIP-UHFFFAOYSA-N
MW393.24 g/mol
LogP3.01
Rot. Bonds6

About [[amino-(4-methoxyphenyl)methylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate

[[amino-(4-methoxyphenyl)methylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate (PubChem CID 2885077) has the molecular formula C17H17BrN2O4 and a molecular weight of 393.24 g/mol. Its IUPAC name is [[amino-(4-methoxyphenyl)methylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate.

Molecular Properties

Compound Name[[amino-(4-methoxyphenyl)methylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate
PubChem CID2885077
Molecular FormulaC17H17BrN2O4
Molecular Weight393.24 g/mol
Exact Mass392.04
IUPAC Name[[amino-(4-methoxyphenyl)methylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate
SMILESCOc1ccc(C(N)=NOC(=O)COc2ccc(Br)c(C)c2)cc1
InChIInChI=1S/C17H17BrN2O4/c1-11-9-14(7-8-15(11)18)23-10-16(21)24-20-17(19)12-3-5-13(22-2)6-4-12/h3-9H,10H2,1-2H3,(H2,19,20)
InChIKeyKIYQUGYUCBOUIP-UHFFFAOYSA-N
XLogP3.01
TPSA83.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 53.01
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 [[amino-(4-methoxyphenyl)methylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate with MolForge

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Related Compounds

[[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate
CID 73258651
[[amino(phenyl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate
CID 2957050
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-bromophenoxy)acetate
CID 2885626
[[amino(pyridin-4-yl)methylidene]amino] 2-(3-methoxyphenoxy)acetate
CID 2861855
[[amino-(4-bromophenyl)methylidene]amino] 2-(4-methoxyphenyl)acetate
CID 2911615
[[amino-(4-methylphenyl)methylidene]amino] 2-(4-chlorophenoxy)acetate
CID 5000485
2-(4-bromo-3-methylphenoxy)-N-(4-methoxyphenyl)acetamide
CID 1010190
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-bromophenoxy)acetate
CID 2885364
4-O-[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 1-O-methyl butanedioate
CID 44543072
[(Z)-[amino-(4-chlorophenyl)methylidene]amino] 2-naphthalen-2-yloxyacetate
CID 5348667
[[amino-(4-bromophenyl)methylidene]amino] 2-(4-propan-2-ylphenoxy)acetate
CID 2193249
(4-bromophenyl) 2-(4-bromo-3-methylphenoxy)acetate
CID 19179258

Frequently Asked Questions

What is the IUPAC name of [[amino-(4-methoxyphenyl)methylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate?
The IUPAC name of [[amino-(4-methoxyphenyl)methylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate (CID 2885077) is [[amino-(4-methoxyphenyl)methylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate.
What is the SMILES notation for [[amino-(4-methoxyphenyl)methylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate?
The canonical SMILES for [[amino-(4-methoxyphenyl)methylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate is COc1ccc(C(N)=NOC(=O)COc2ccc(Br)c(C)c2)cc1.
What is the InChIKey of [[amino-(4-methoxyphenyl)methylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate?
The InChIKey is KIYQUGYUCBOUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O4/c1-11-9-14(7-8-15(11)18)23-10-16(21)24-20-17(19)12-3-5-13(22-2)6-4-12/h3-9H,10H2,1-2H3,(H2,19,20).
What are the key properties of [[amino-(4-methoxyphenyl)methylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate?
[[amino-(4-methoxyphenyl)methylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate has a molecular weight of 393.24 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(4-methoxyphenyl)methylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate is sourced from PubChem (CID 2885077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).