[[1-amino-2-(3,4-dimethoxyphenyl)ethylidene]amino] 4-methylbenzoate

C18H20N2O4 — CID 4211421

IUPAC[[1-amino-2-(3,4-dimethoxyphenyl)ethylidene]amino] 4-methylbenzoate
SMILESCOc1ccc(CC(N)=NOC(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C18H20N2O4/c1-12-4-7-14(8-5-12)18(21)24-20-17(19)11-13-6-9-15(22-2)16(10-13)23-3/h4-10H,11H2,1-3H3,(H2,19,20)
InChIKeyKEPNFZRHCWHULF-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.68
Rot. Bonds6

About [[1-amino-2-(3,4-dimethoxyphenyl)ethylidene]amino] 4-methylbenzoate

[[1-amino-2-(3,4-dimethoxyphenyl)ethylidene]amino] 4-methylbenzoate (PubChem CID 4211421) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is [[1-amino-2-(3,4-dimethoxyphenyl)ethylidene]amino] 4-methylbenzoate.

Molecular Properties

Compound Name[[1-amino-2-(3,4-dimethoxyphenyl)ethylidene]amino] 4-methylbenzoate
PubChem CID4211421
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name[[1-amino-2-(3,4-dimethoxyphenyl)ethylidene]amino] 4-methylbenzoate
SMILESCOc1ccc(CC(N)=NOC(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C18H20N2O4/c1-12-4-7-14(8-5-12)18(21)24-20-17(19)11-13-6-9-15(22-2)16(10-13)23-3/h4-10H,11H2,1-3H3,(H2,19,20)
InChIKeyKEPNFZRHCWHULF-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
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

[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4-dimethoxybenzoate
CID 2862123
[(Z)-[2-(4-acetamidophenyl)-1-aminoethylidene]amino] 4-methylbenzoate
CID 133221301
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-methylphenyl)acetate
CID 2944500
[(Z)-[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 3,4,5-trimethoxybenzoate
CID 91972727
2-(3,4-dimethoxyphenyl)-1-(3,5-dimethylphenyl)ethanone
CID 60919062
2-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)ethanone
CID 43339993
bis(2-methoxy-4-methylphenyl) benzene-1,4-dicarboxylate
CID 121297333
[(E)-[1-amino-2-(4-chlorophenyl)ethylidene]amino] 3,5-dimethoxybenzoate
CID 6386281
[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4,5-trimethoxybenzoate
CID 2913010
[3-methoxy-4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 118547379
[(E)-1-aminopropan-2-ylideneamino] 4-methylbenzoate
CID 58684261
N'-[(3,4-dimethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]oxamide
CID 108984830

Frequently Asked Questions

What is the IUPAC name of [[1-amino-2-(3,4-dimethoxyphenyl)ethylidene]amino] 4-methylbenzoate?
The IUPAC name of [[1-amino-2-(3,4-dimethoxyphenyl)ethylidene]amino] 4-methylbenzoate (CID 4211421) is [[1-amino-2-(3,4-dimethoxyphenyl)ethylidene]amino] 4-methylbenzoate.
What is the SMILES notation for [[1-amino-2-(3,4-dimethoxyphenyl)ethylidene]amino] 4-methylbenzoate?
The canonical SMILES for [[1-amino-2-(3,4-dimethoxyphenyl)ethylidene]amino] 4-methylbenzoate is COc1ccc(CC(N)=NOC(=O)c2ccc(C)cc2)cc1OC.
What is the InChIKey of [[1-amino-2-(3,4-dimethoxyphenyl)ethylidene]amino] 4-methylbenzoate?
The InChIKey is KEPNFZRHCWHULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-12-4-7-14(8-5-12)18(21)24-20-17(19)11-13-6-9-15(22-2)16(10-13)23-3/h4-10H,11H2,1-3H3,(H2,19,20).
What are the key properties of [[1-amino-2-(3,4-dimethoxyphenyl)ethylidene]amino] 4-methylbenzoate?
[[1-amino-2-(3,4-dimethoxyphenyl)ethylidene]amino] 4-methylbenzoate has a molecular weight of 328.37 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-amino-2-(3,4-dimethoxyphenyl)ethylidene]amino] 4-methylbenzoate is sourced from PubChem (CID 4211421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).