[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-methylphenyl)acetate

C18H20N2O4 — CID 2944500

IUPAC[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-methylphenyl)acetate
SMILESCOc1ccc(C(N)=NOC(=O)Cc2ccc(C)cc2)cc1OC
InChIInChI=1S/C18H20N2O4/c1-12-4-6-13(7-5-12)10-17(21)24-20-18(19)14-8-9-15(22-2)16(11-14)23-3/h4-9,11H,10H2,1-3H3,(H2,19,20)
InChIKeySHKBBBXOYIZASD-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.42
Rot. Bonds6

About [[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-methylphenyl)acetate

[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-methylphenyl)acetate (PubChem CID 2944500) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is [[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-methylphenyl)acetate.

Molecular Properties

Compound Name[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-methylphenyl)acetate
PubChem CID2944500
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-methylphenyl)acetate
SMILESCOc1ccc(C(N)=NOC(=O)Cc2ccc(C)cc2)cc1OC
InChIInChI=1S/C18H20N2O4/c1-12-4-6-13(7-5-12)10-17(21)24-20-18(19)14-8-9-15(22-2)16(11-14)23-3/h4-9,11H,10H2,1-3H3,(H2,19,20)
InChIKeySHKBBBXOYIZASD-UHFFFAOYSA-N
XLogP2.42
TPSA83.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.42
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

[(E)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-methoxyphenyl)acetate
CID 17373666
[[1-amino-2-(3,4-dimethoxyphenyl)ethylidene]amino] 4-methylbenzoate
CID 4211421
[[amino(pyridin-2-yl)methylidene]amino] 2-(4-methylphenyl)acetate
CID 2944587
[[amino-(4-bromophenyl)methylidene]amino] 2-(4-methoxyphenyl)acetate
CID 2911615
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-bromophenoxy)acetate
CID 2885626
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(2-chlorophenoxy)acetate
CID 2903300
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 3-chloro-4-methylbenzoate
CID 2911087
[[amino(phenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 2213299
[4-(2-methoxy-2-oxoethyl)phenyl] 3,4-dimethoxybenzoate
CID 51536723
[[amino-(3-bromophenyl)methylidene]amino] 2-(4-phenylphenyl)acetate
CID 3909201
[[amino(pyridin-4-yl)methylidene]amino] 3,4-dimethoxybenzoate
CID 3146337
1-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]propan-1-one
CID 83950881

Frequently Asked Questions

What is the IUPAC name of [[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-methylphenyl)acetate?
The IUPAC name of [[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-methylphenyl)acetate (CID 2944500) is [[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-methylphenyl)acetate.
What is the SMILES notation for [[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-methylphenyl)acetate?
The canonical SMILES for [[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-methylphenyl)acetate is COc1ccc(C(N)=NOC(=O)Cc2ccc(C)cc2)cc1OC.
What is the InChIKey of [[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-methylphenyl)acetate?
The InChIKey is SHKBBBXOYIZASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-12-4-6-13(7-5-12)10-17(21)24-20-18(19)14-8-9-15(22-2)16(11-14)23-3/h4-9,11H,10H2,1-3H3,(H2,19,20).
What are the key properties of [[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-methylphenyl)acetate?
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-methylphenyl)acetate has a molecular weight of 328.37 g/mol, XLogP of 2.42, 6 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] 2-(4-methylphenyl)acetate is sourced from PubChem (CID 2944500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).