[(E)-[amino-(2-chloro-4,6-dimethyl-3-pyridinyl)methylidene]amino] 2-methoxybenzoate

C16H16ClN3O3 — CID 6324379

IUPAC[(E)-[amino-(2-chloro-4,6-dimethyl-3-pyridinyl)methylidene]amino] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)O/N=C(/N)c1c(C)cc(C)nc1Cl
InChIInChI=1S/C16H16ClN3O3/c1-9-8-10(2)19-14(17)13(9)15(18)20-23-16(21)11-6-4-5-7-12(11)22-3/h4-8H,1-3H3,(H2,18,20)
InChIKeySHPMEWNOKBSHNV-UHFFFAOYSA-N
MW333.78 g/mol
LogP2.84
Rot. Bonds4

About [(E)-[amino-(2-chloro-4,6-dimethyl-3-pyridinyl)methylidene]amino] 2-methoxybenzoate

[(E)-[amino-(2-chloro-4,6-dimethyl-3-pyridinyl)methylidene]amino] 2-methoxybenzoate (PubChem CID 6324379) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is [(E)-[amino-(2-chloro-4,6-dimethyl-3-pyridinyl)methylidene]amino] 2-methoxybenzoate.

Molecular Properties

Compound Name[(E)-[amino-(2-chloro-4,6-dimethyl-3-pyridinyl)methylidene]amino] 2-methoxybenzoate
PubChem CID6324379
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Name[(E)-[amino-(2-chloro-4,6-dimethyl-3-pyridinyl)methylidene]amino] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)O/N=C(/N)c1c(C)cc(C)nc1Cl
InChIInChI=1S/C16H16ClN3O3/c1-9-8-10(2)19-14(17)13(9)15(18)20-23-16(21)11-6-4-5-7-12(11)22-3/h4-8H,1-3H3,(H2,18,20)
InChIKeySHPMEWNOKBSHNV-UHFFFAOYSA-N
XLogP2.84
TPSA86.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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(pyridin-1-ium-2-yl)methylidene]amino] 2-methoxybenzoate
CID 135525918
[[amino(pyridin-3-yl)methylidene]amino] 2-methoxybenzoate
CID 4206330
2-(2-methoxyphenoxy)-4,6-dimethylpyridine-3-carboxylic acid
CID 60678753
[(E)-[amino-(2-methylphenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 6106202
[[amino-(4-methoxyphenyl)methylidene]amino] 2,4-dimethoxybenzoate
CID 3296382
[[amino-(3-methylphenyl)methylidene]amino] 2,6-dimethoxybenzoate
CID 2961106
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-fluorobenzoate
CID 2942074
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate
CID 19295965
[[amino-(2-chlorophenyl)methylidene]amino] 4-methylbenzoate
CID 2876644
[(Z)-[amino(phenyl)methylidene]amino] 2,3,4-trimethoxybenzoate
CID 19290138
[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511475
ethane;methyl 2-methoxybenzoate
CID 178037044

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino-(2-chloro-4,6-dimethyl-3-pyridinyl)methylidene]amino] 2-methoxybenzoate?
The IUPAC name of [(E)-[amino-(2-chloro-4,6-dimethyl-3-pyridinyl)methylidene]amino] 2-methoxybenzoate (CID 6324379) is [(E)-[amino-(2-chloro-4,6-dimethyl-3-pyridinyl)methylidene]amino] 2-methoxybenzoate.
What is the SMILES notation for [(E)-[amino-(2-chloro-4,6-dimethyl-3-pyridinyl)methylidene]amino] 2-methoxybenzoate?
The canonical SMILES for [(E)-[amino-(2-chloro-4,6-dimethyl-3-pyridinyl)methylidene]amino] 2-methoxybenzoate is COc1ccccc1C(=O)O/N=C(/N)c1c(C)cc(C)nc1Cl.
What is the InChIKey of [(E)-[amino-(2-chloro-4,6-dimethyl-3-pyridinyl)methylidene]amino] 2-methoxybenzoate?
The InChIKey is SHPMEWNOKBSHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c1-9-8-10(2)19-14(17)13(9)15(18)20-23-16(21)11-6-4-5-7-12(11)22-3/h4-8H,1-3H3,(H2,18,20).
What are the key properties of [(E)-[amino-(2-chloro-4,6-dimethyl-3-pyridinyl)methylidene]amino] 2-methoxybenzoate?
[(E)-[amino-(2-chloro-4,6-dimethyl-3-pyridinyl)methylidene]amino] 2-methoxybenzoate has a molecular weight of 333.78 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino-(2-chloro-4,6-dimethyl-3-pyridinyl)methylidene]amino] 2-methoxybenzoate is sourced from PubChem (CID 6324379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).