[[amino(pyridin-3-yl)methylidene]amino] 2-(2-bromo-4-propan-2-ylphenoxy)acetate

C17H18BrN3O3 — CID 2942968

IUPAC[[amino(pyridin-3-yl)methylidene]amino] 2-(2-bromo-4-propan-2-ylphenoxy)acetate
SMILESCC(C)c1ccc(OCC(=O)ON=C(N)c2cccnc2)c(Br)c1
InChIInChI=1S/C17H18BrN3O3/c1-11(2)12-5-6-15(14(18)8-12)23-10-16(22)24-21-17(19)13-4-3-7-20-9-13/h3-9,11H,10H2,1-2H3,(H2,19,21)
InChIKeyCWQRSVBBKSVQPT-UHFFFAOYSA-N
MW392.25 g/mol
LogP3.21
Rot. Bonds6

About [[amino(pyridin-3-yl)methylidene]amino] 2-(2-bromo-4-propan-2-ylphenoxy)acetate

[[amino(pyridin-3-yl)methylidene]amino] 2-(2-bromo-4-propan-2-ylphenoxy)acetate (PubChem CID 2942968) has the molecular formula C17H18BrN3O3 and a molecular weight of 392.25 g/mol. Its IUPAC name is [[amino(pyridin-3-yl)methylidene]amino] 2-(2-bromo-4-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name[[amino(pyridin-3-yl)methylidene]amino] 2-(2-bromo-4-propan-2-ylphenoxy)acetate
PubChem CID2942968
Molecular FormulaC17H18BrN3O3
Molecular Weight392.25 g/mol
Exact Mass391.05
IUPAC Name[[amino(pyridin-3-yl)methylidene]amino] 2-(2-bromo-4-propan-2-ylphenoxy)acetate
SMILESCC(C)c1ccc(OCC(=O)ON=C(N)c2cccnc2)c(Br)c1
InChIInChI=1S/C17H18BrN3O3/c1-11(2)12-5-6-15(14(18)8-12)23-10-16(22)24-21-17(19)13-4-3-7-20-9-13/h3-9,11H,10H2,1-2H3,(H2,19,21)
InChIKeyCWQRSVBBKSVQPT-UHFFFAOYSA-N
XLogP3.21
TPSA86.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.21
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(pyridin-3-yl)methylidene]amino] 2-(2-bromo-4-propan-2-ylphenoxy)acetate with MolForge

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

Launch Full Analysis

Related Compounds

[[amino(pyridin-3-yl)methylidene]amino] 2-(4-propan-2-ylphenoxy)acetate
CID 2915752
[[amino(pyridin-3-yl)methylidene]amino] 2-(4-bromo-2,5-dimethylphenoxy)acetate
CID 2233364
[[amino-(3-nitrophenyl)methylidene]amino] 2-(2-bromo-4-propan-2-ylphenoxy)acetate
CID 2943678
2-(2-bromo-4-propan-2-ylphenoxy)acetamide
CID 894118
[[amino(pyridin-3-yl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate
CID 2914533
[[amino(pyridin-3-yl)methylidene]amino] 2-(4-chlorophenoxy)acetate
CID 3821505
3-[3-(2-bromo-4-propan-2-ylphenoxy)propyl]pyridine
CID 642852
[[amino-(4-bromophenyl)methylidene]amino] 2-(4-propan-2-ylphenoxy)acetate
CID 2193249
[[amino(pyridin-3-yl)methylidene]amino] 2-(2,4-dichlorophenoxy)propanoate
CID 2913540
[[amino(pyridin-3-yl)methylidene]amino] 2-phenylsulfanylacetate
CID 2944744
[(E)-[amino(pyridin-3-yl)methylidene]amino] 3-propan-2-yloxybenzoate
CID 8779173
2-(2-bromo-4-propan-2-ylphenoxy)-N-propan-2-ylacetamide
CID 19202796

Frequently Asked Questions

What is the IUPAC name of [[amino(pyridin-3-yl)methylidene]amino] 2-(2-bromo-4-propan-2-ylphenoxy)acetate?
The IUPAC name of [[amino(pyridin-3-yl)methylidene]amino] 2-(2-bromo-4-propan-2-ylphenoxy)acetate (CID 2942968) is [[amino(pyridin-3-yl)methylidene]amino] 2-(2-bromo-4-propan-2-ylphenoxy)acetate.
What is the SMILES notation for [[amino(pyridin-3-yl)methylidene]amino] 2-(2-bromo-4-propan-2-ylphenoxy)acetate?
The canonical SMILES for [[amino(pyridin-3-yl)methylidene]amino] 2-(2-bromo-4-propan-2-ylphenoxy)acetate is CC(C)c1ccc(OCC(=O)ON=C(N)c2cccnc2)c(Br)c1.
What is the InChIKey of [[amino(pyridin-3-yl)methylidene]amino] 2-(2-bromo-4-propan-2-ylphenoxy)acetate?
The InChIKey is CWQRSVBBKSVQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O3/c1-11(2)12-5-6-15(14(18)8-12)23-10-16(22)24-21-17(19)13-4-3-7-20-9-13/h3-9,11H,10H2,1-2H3,(H2,19,21).
What are the key properties of [[amino(pyridin-3-yl)methylidene]amino] 2-(2-bromo-4-propan-2-ylphenoxy)acetate?
[[amino(pyridin-3-yl)methylidene]amino] 2-(2-bromo-4-propan-2-ylphenoxy)acetate has a molecular weight of 392.25 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino(pyridin-3-yl)methylidene]amino] 2-(2-bromo-4-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 2942968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).