ethyl 4-[[1,2-diamino-2-(4-ethoxycarbonylphenyl)iminoethylidene]amino]benzoate

C20H22N4O4 — CID 6341789

IUPACethyl 4-[[1,2-diamino-2-(4-ethoxycarbonylphenyl)iminoethylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C(N)/C(N)=N/c2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C20H22N4O4/c1-3-27-19(25)13-5-9-15(10-6-13)23-17(21)18(22)24-16-11-7-14(8-12-16)20(26)28-4-2/h5-12H,3-4H2,1-2H3,(H2,21,23)(H2,22,24)
InChIKeyVHKLBEDLAIBDOP-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.72
Rot. Bonds6

About ethyl 4-[[1,2-diamino-2-(4-ethoxycarbonylphenyl)iminoethylidene]amino]benzoate

ethyl 4-[[1,2-diamino-2-(4-ethoxycarbonylphenyl)iminoethylidene]amino]benzoate (PubChem CID 6341789) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is ethyl 4-[[1,2-diamino-2-(4-ethoxycarbonylphenyl)iminoethylidene]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1,2-diamino-2-(4-ethoxycarbonylphenyl)iminoethylidene]amino]benzoate
PubChem CID6341789
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Nameethyl 4-[[1,2-diamino-2-(4-ethoxycarbonylphenyl)iminoethylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C(N)/C(N)=N/c2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C20H22N4O4/c1-3-27-19(25)13-5-9-15(10-6-13)23-17(21)18(22)24-16-11-7-14(8-12-16)20(26)28-4-2/h5-12H,3-4H2,1-2H3,(H2,21,23)(H2,22,24)
InChIKeyVHKLBEDLAIBDOP-UHFFFAOYSA-N
XLogP2.72
TPSA129.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 4-[[1,2-diamino-2-(4-ethoxycarbonylphenyl)iminoethylidene]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
[amino-(4-ethoxycarbonylphenyl)methylidene]azanium chloride
CID 67790291
ethyl 4-[[2-methoxyethyl(methyl)-λ4-sulfanylidene]amino]benzoate
CID 23240023
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethyl 4-aminobenzoate
CID 2337
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
(4-ethoxycarbonylphenyl)-λ2-stannane
CID 173440121
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
butane;ethyl 4-aminobenzoate
CID 67389405
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
ethyl 4-[(2-methanehydrazonoylhydrazinyl)methylideneamino]benzoate
CID 57360950

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1,2-diamino-2-(4-ethoxycarbonylphenyl)iminoethylidene]amino]benzoate?
The IUPAC name of ethyl 4-[[1,2-diamino-2-(4-ethoxycarbonylphenyl)iminoethylidene]amino]benzoate (CID 6341789) is ethyl 4-[[1,2-diamino-2-(4-ethoxycarbonylphenyl)iminoethylidene]amino]benzoate.
What is the SMILES notation for ethyl 4-[[1,2-diamino-2-(4-ethoxycarbonylphenyl)iminoethylidene]amino]benzoate?
The canonical SMILES for ethyl 4-[[1,2-diamino-2-(4-ethoxycarbonylphenyl)iminoethylidene]amino]benzoate is CCOC(=O)c1ccc(/N=C(N)/C(N)=N/c2ccc(C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 4-[[1,2-diamino-2-(4-ethoxycarbonylphenyl)iminoethylidene]amino]benzoate?
The InChIKey is VHKLBEDLAIBDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-3-27-19(25)13-5-9-15(10-6-13)23-17(21)18(22)24-16-11-7-14(8-12-16)20(26)28-4-2/h5-12H,3-4H2,1-2H3,(H2,21,23)(H2,22,24).
What are the key properties of ethyl 4-[[1,2-diamino-2-(4-ethoxycarbonylphenyl)iminoethylidene]amino]benzoate?
ethyl 4-[[1,2-diamino-2-(4-ethoxycarbonylphenyl)iminoethylidene]amino]benzoate has a molecular weight of 382.42 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1,2-diamino-2-(4-ethoxycarbonylphenyl)iminoethylidene]amino]benzoate is sourced from PubChem (CID 6341789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).