[[amino(pyridin-3-yl)methylidene]amino] 2-(2,4-dichlorophenoxy)propanoate

C15H13Cl2N3O3 — CID 2913540

IUPAC[[amino(pyridin-3-yl)methylidene]amino] 2-(2,4-dichlorophenoxy)propanoate
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)ON=C(N)c1cccnc1
InChIInChI=1S/C15H13Cl2N3O3/c1-9(22-13-5-4-11(16)7-12(13)17)15(21)23-20-14(18)10-3-2-6-19-8-10/h2-9H,1H3,(H2,18,20)
InChIKeyGMKDSDJIPAINCT-UHFFFAOYSA-N
MW354.19 g/mol
LogP3.02
Rot. Bonds5

About [[amino(pyridin-3-yl)methylidene]amino] 2-(2,4-dichlorophenoxy)propanoate

[[amino(pyridin-3-yl)methylidene]amino] 2-(2,4-dichlorophenoxy)propanoate (PubChem CID 2913540) has the molecular formula C15H13Cl2N3O3 and a molecular weight of 354.19 g/mol. Its IUPAC name is [[amino(pyridin-3-yl)methylidene]amino] 2-(2,4-dichlorophenoxy)propanoate.

Molecular Properties

Compound Name[[amino(pyridin-3-yl)methylidene]amino] 2-(2,4-dichlorophenoxy)propanoate
PubChem CID2913540
Molecular FormulaC15H13Cl2N3O3
Molecular Weight354.19 g/mol
Exact Mass353.03
IUPAC Name[[amino(pyridin-3-yl)methylidene]amino] 2-(2,4-dichlorophenoxy)propanoate
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)ON=C(N)c1cccnc1
InChIInChI=1S/C15H13Cl2N3O3/c1-9(22-13-5-4-11(16)7-12(13)17)15(21)23-20-14(18)10-3-2-6-19-8-10/h2-9H,1H3,(H2,18,20)
InChIKeyGMKDSDJIPAINCT-UHFFFAOYSA-N
XLogP3.02
TPSA86.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 53.02
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'}

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Related Compounds

2-(2,4-dichlorophenoxy)-2-phenyl-1-pyridin-3-ylethanone
CID 86157650
phenacyl (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 1336816
(2R)-2-(2,4-dichlorophenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 881059
amino (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 170104927
[(E)-[amino(pyridin-3-yl)methylidene]amino] 3-propan-2-yloxybenzoate
CID 8779173
[(E)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] (2S)-2-(3-chlorophenoxy)propanoate
CID 6343565
(2R)-2-(2,4-dichlorophenoxy)-N'-hydroxypropanimidamide
CID 7222417
(2-amino-2-oxoethyl) (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7862593
[[amino-(4-chlorophenyl)methylidene]amino] 2-(3-methylphenoxy)propanoate
CID 3646582
2-(2,4-dichlorophenoxy)propanoic acid
CID 8427
2-(2,4-dichlorophenoxy)propanoyl chloride
CID 14303380
[[amino(pyridin-3-yl)methylidene]amino] 2-(4-chlorophenoxy)acetate
CID 3821505

Frequently Asked Questions

What is the IUPAC name of [[amino(pyridin-3-yl)methylidene]amino] 2-(2,4-dichlorophenoxy)propanoate?
The IUPAC name of [[amino(pyridin-3-yl)methylidene]amino] 2-(2,4-dichlorophenoxy)propanoate (CID 2913540) is [[amino(pyridin-3-yl)methylidene]amino] 2-(2,4-dichlorophenoxy)propanoate.
What is the SMILES notation for [[amino(pyridin-3-yl)methylidene]amino] 2-(2,4-dichlorophenoxy)propanoate?
The canonical SMILES for [[amino(pyridin-3-yl)methylidene]amino] 2-(2,4-dichlorophenoxy)propanoate is CC(Oc1ccc(Cl)cc1Cl)C(=O)ON=C(N)c1cccnc1.
What is the InChIKey of [[amino(pyridin-3-yl)methylidene]amino] 2-(2,4-dichlorophenoxy)propanoate?
The InChIKey is GMKDSDJIPAINCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N3O3/c1-9(22-13-5-4-11(16)7-12(13)17)15(21)23-20-14(18)10-3-2-6-19-8-10/h2-9H,1H3,(H2,18,20).
What are the key properties of [[amino(pyridin-3-yl)methylidene]amino] 2-(2,4-dichlorophenoxy)propanoate?
[[amino(pyridin-3-yl)methylidene]amino] 2-(2,4-dichlorophenoxy)propanoate has a molecular weight of 354.19 g/mol, XLogP of 3.02, 5 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-(2,4-dichlorophenoxy)propanoate is sourced from PubChem (CID 2913540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).