[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 3-chloro-4-methylbenzoate

C17H17ClN2O4 — CID 2911087

IUPAC[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 3-chloro-4-methylbenzoate
SMILESCOc1ccc(C(N)=NOC(=O)c2ccc(C)c(Cl)c2)cc1OC
InChIInChI=1S/C17H17ClN2O4/c1-10-4-5-12(8-13(10)18)17(21)24-20-16(19)11-6-7-14(22-2)15(9-11)23-3/h4-9H,1-3H3,(H2,19,20)
InChIKeyXNFMYAVEKZLUNG-UHFFFAOYSA-N
MW348.79 g/mol
LogP3.14
Rot. Bonds5

About [[amino-(3,4-dimethoxyphenyl)methylidene]amino] 3-chloro-4-methylbenzoate

[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 3-chloro-4-methylbenzoate (PubChem CID 2911087) has the molecular formula C17H17ClN2O4 and a molecular weight of 348.79 g/mol. Its IUPAC name is [[amino-(3,4-dimethoxyphenyl)methylidene]amino] 3-chloro-4-methylbenzoate.

Molecular Properties

Compound Name[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 3-chloro-4-methylbenzoate
PubChem CID2911087
Molecular FormulaC17H17ClN2O4
Molecular Weight348.79 g/mol
Exact Mass348.09
IUPAC Name[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 3-chloro-4-methylbenzoate
SMILESCOc1ccc(C(N)=NOC(=O)c2ccc(C)c(Cl)c2)cc1OC
InChIInChI=1S/C17H17ClN2O4/c1-10-4-5-12(8-13(10)18)17(21)24-20-16(19)11-6-7-14(22-2)15(9-11)23-3/h4-9H,1-3H3,(H2,19,20)
InChIKeyXNFMYAVEKZLUNG-UHFFFAOYSA-N
XLogP3.14
TPSA83.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 53.14
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

[[amino(phenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 2213299
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 19293781
[(E)-[amino-(2-methylphenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 6106202
[[amino(pyridin-4-yl)methylidene]amino] 3,4-dimethoxybenzoate
CID 3146337
[[amino-(3-nitrophenyl)methylidene]amino] 3-chloro-4-methylbenzoate
CID 2911415
[[amino(pyridin-1-ium-2-yl)methylidene]amino] 3,4-dimethoxybenzoate
CID 135461589
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-fluorobenzoate
CID 2942074
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(2-chlorophenoxy)acetate
CID 2903300
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-methylphenyl)acetate
CID 2944500
N'-amino-3-chloro-4-methoxybenzenecarboximidamide
CID 77052841
(3,4-dimethylphenyl) 3,4-dimethoxybenzoate
CID 723808
[(E)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] (2S)-2-(3-chlorophenoxy)propanoate
CID 6343565

Frequently Asked Questions

What is the IUPAC name of [[amino-(3,4-dimethoxyphenyl)methylidene]amino] 3-chloro-4-methylbenzoate?
The IUPAC name of [[amino-(3,4-dimethoxyphenyl)methylidene]amino] 3-chloro-4-methylbenzoate (CID 2911087) is [[amino-(3,4-dimethoxyphenyl)methylidene]amino] 3-chloro-4-methylbenzoate.
What is the SMILES notation for [[amino-(3,4-dimethoxyphenyl)methylidene]amino] 3-chloro-4-methylbenzoate?
The canonical SMILES for [[amino-(3,4-dimethoxyphenyl)methylidene]amino] 3-chloro-4-methylbenzoate is COc1ccc(C(N)=NOC(=O)c2ccc(C)c(Cl)c2)cc1OC.
What is the InChIKey of [[amino-(3,4-dimethoxyphenyl)methylidene]amino] 3-chloro-4-methylbenzoate?
The InChIKey is XNFMYAVEKZLUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4/c1-10-4-5-12(8-13(10)18)17(21)24-20-16(19)11-6-7-14(22-2)15(9-11)23-3/h4-9H,1-3H3,(H2,19,20).
What are the key properties of [[amino-(3,4-dimethoxyphenyl)methylidene]amino] 3-chloro-4-methylbenzoate?
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 3-chloro-4-methylbenzoate has a molecular weight of 348.79 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(3,4-dimethoxyphenyl)methylidene]amino] 3-chloro-4-methylbenzoate is sourced from PubChem (CID 2911087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).