[[amino(pyridin-4-yl)methylidene]amino] 3,4-dimethoxybenzoate

C15H15N3O4 — CID 3146337

IUPAC[[amino(pyridin-4-yl)methylidene]amino] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)ON=C(N)c2ccncc2)cc1OC
InChIInChI=1S/C15H15N3O4/c1-20-12-4-3-11(9-13(12)21-2)15(19)22-18-14(16)10-5-7-17-8-6-10/h3-9H,1-2H3,(H2,16,18)
InChIKeyYSUFCWUNNFANLD-UHFFFAOYSA-N
MW301.30 g/mol
LogP1.58
Rot. Bonds5

About [[amino(pyridin-4-yl)methylidene]amino] 3,4-dimethoxybenzoate

[[amino(pyridin-4-yl)methylidene]amino] 3,4-dimethoxybenzoate (PubChem CID 3146337) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is [[amino(pyridin-4-yl)methylidene]amino] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[[amino(pyridin-4-yl)methylidene]amino] 3,4-dimethoxybenzoate
PubChem CID3146337
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Name[[amino(pyridin-4-yl)methylidene]amino] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)ON=C(N)c2ccncc2)cc1OC
InChIInChI=1S/C15H15N3O4/c1-20-12-4-3-11(9-13(12)21-2)15(19)22-18-14(16)10-5-7-17-8-6-10/h3-9H,1-2H3,(H2,16,18)
InChIKeyYSUFCWUNNFANLD-UHFFFAOYSA-N
XLogP1.58
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 51.58
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(phenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 2213299
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 3-chloro-4-methylbenzoate
CID 2911087
[[amino(pyridin-4-yl)methylidene]amino] 4-tert-butylbenzoate
CID 4574737
[(E)-[amino(pyridin-4-yl)methylidene]amino] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6152988
[(E)-[amino-(2-methylphenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 6106202
[(Z)-[amino(pyridin-4-yl)methylidene]amino] 3-iodobenzoate
CID 5349034
[[amino(pyridin-1-ium-2-yl)methylidene]amino] 3,4-dimethoxybenzoate
CID 135461589
N-[amino(pyridin-4-yl)methylidene]-3-methoxy-4-methylbenzamide
CID 143910071
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 19293781
[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 2,4,5-trimethoxybenzoate
CID 46500526
[[amino(pyridin-4-yl)methylidene]amino] 3,6-dichloro-2-methoxybenzoate
CID 175558026
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-fluorobenzoate
CID 2942074

Frequently Asked Questions

What is the IUPAC name of [[amino(pyridin-4-yl)methylidene]amino] 3,4-dimethoxybenzoate?
The IUPAC name of [[amino(pyridin-4-yl)methylidene]amino] 3,4-dimethoxybenzoate (CID 3146337) is [[amino(pyridin-4-yl)methylidene]amino] 3,4-dimethoxybenzoate.
What is the SMILES notation for [[amino(pyridin-4-yl)methylidene]amino] 3,4-dimethoxybenzoate?
The canonical SMILES for [[amino(pyridin-4-yl)methylidene]amino] 3,4-dimethoxybenzoate is COc1ccc(C(=O)ON=C(N)c2ccncc2)cc1OC.
What is the InChIKey of [[amino(pyridin-4-yl)methylidene]amino] 3,4-dimethoxybenzoate?
The InChIKey is YSUFCWUNNFANLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-20-12-4-3-11(9-13(12)21-2)15(19)22-18-14(16)10-5-7-17-8-6-10/h3-9H,1-2H3,(H2,16,18).
What are the key properties of [[amino(pyridin-4-yl)methylidene]amino] 3,4-dimethoxybenzoate?
[[amino(pyridin-4-yl)methylidene]amino] 3,4-dimethoxybenzoate has a molecular weight of 301.30 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino(pyridin-4-yl)methylidene]amino] 3,4-dimethoxybenzoate is sourced from PubChem (CID 3146337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).