[[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-(4-methoxyphenyl)acetate

C15H16N3O3+ — CID 135479158

IUPAC[[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)ON=C(N)c2cccc[nH+]2)cc1
InChIInChI=1S/C15H15N3O3/c1-20-12-7-5-11(6-8-12)10-14(19)21-18-15(16)13-4-2-3-9-17-13/h2-9H,10H2,1H3,(H2,16,18)/p+1
InChIKeyMEQOBAROFGAUIJ-UHFFFAOYSA-O
MW286.31 g/mol
LogP0.92
Rot. Bonds5

About [[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-(4-methoxyphenyl)acetate

[[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-(4-methoxyphenyl)acetate (PubChem CID 135479158) has the molecular formula C15H16N3O3+ and a molecular weight of 286.31 g/mol. Its IUPAC name is [[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Name[[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-(4-methoxyphenyl)acetate
PubChem CID135479158
Molecular FormulaC15H16N3O3+
Molecular Weight286.31 g/mol
Exact Mass286.12
IUPAC Name[[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)ON=C(N)c2cccc[nH+]2)cc1
InChIInChI=1S/C15H15N3O3/c1-20-12-7-5-11(6-8-12)10-14(19)21-18-15(16)13-4-2-3-9-17-13/h2-9H,10H2,1H3,(H2,16,18)/p+1
InChIKeyMEQOBAROFGAUIJ-UHFFFAOYSA-O
XLogP0.92
TPSA88.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 2-phenylacetate
CID 3130761
[[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-naphthalen-1-ylacetate
CID 135491630
[(E)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-methoxyphenyl)acetate
CID 17373666
[[amino-(4-bromophenyl)methylidene]amino] 2-(4-methoxyphenyl)acetate
CID 2911615
[[amino(pyridin-1-ium-2-yl)methylidene]amino] 3,4-dimethoxybenzoate
CID 135461589
(2-methoxyphenyl)methyl 2-(4-methoxyphenyl)acetate
CID 78760060
(4-methoxyphenyl) 2-(4-methoxyphenyl)acetate
CID 914131
[[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate
CID 135468783
[(Z)-[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 2-naphthalen-2-yloxyacetate
CID 5348508
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-methylphenyl)acetate
CID 2944500
3-[2-(4-methoxyphenyl)acetyl]oxypropyl 2-(4-methoxyphenyl)acetate
CID 55393887
[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 2-thiophen-2-ylacetate
CID 6242299

Frequently Asked Questions

What is the IUPAC name of [[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-(4-methoxyphenyl)acetate?
The IUPAC name of [[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-(4-methoxyphenyl)acetate (CID 135479158) is [[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-(4-methoxyphenyl)acetate.
What is the SMILES notation for [[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-(4-methoxyphenyl)acetate?
The canonical SMILES for [[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-(4-methoxyphenyl)acetate is COc1ccc(CC(=O)ON=C(N)c2cccc[nH+]2)cc1.
What is the InChIKey of [[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-(4-methoxyphenyl)acetate?
The InChIKey is MEQOBAROFGAUIJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15N3O3/c1-20-12-7-5-11(6-8-12)10-14(19)21-18-15(16)13-4-2-3-9-17-13/h2-9H,10H2,1H3,(H2,16,18)/p+1.
What are the key properties of [[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-(4-methoxyphenyl)acetate?
[[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-(4-methoxyphenyl)acetate has a molecular weight of 286.31 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 135479158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).