ethyl 4-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]benzoate

C18H21N3O3 — CID 111078207

IUPACethyl 4-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(C/N=C(\N)Nc2ccccc2OC)cc1
InChIInChI=1S/C18H21N3O3/c1-3-24-17(22)14-10-8-13(9-11-14)12-20-18(19)21-15-6-4-5-7-16(15)23-2/h4-11H,3,12H2,1-2H3,(H3,19,20,21)
InChIKeyLTLPWNYDMIFYGO-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.80
Rot. Bonds6

About ethyl 4-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]benzoate

ethyl 4-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]benzoate (PubChem CID 111078207) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is ethyl 4-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]benzoate
PubChem CID111078207
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Nameethyl 4-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(C/N=C(\N)Nc2ccccc2OC)cc1
InChIInChI=1S/C18H21N3O3/c1-3-24-17(22)14-10-8-13(9-11-14)12-20-18(19)21-15-6-4-5-7-16(15)23-2/h4-11H,3,12H2,1-2H3,(H3,19,20,21)
InChIKeyLTLPWNYDMIFYGO-UHFFFAOYSA-N
XLogP2.80
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(2-methoxyphenyl)guanidine
CID 111809136
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111809135
1-(2-methoxyphenyl)-2-[(4-methylsulfinylphenyl)methyl]guanidine;hydroiodide
CID 111859704
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111034020
3-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide
CID 111058777
1-(2-methoxyphenyl)-2-propylguanidine
CID 62381067
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111087104
1-(2-methoxyphenyl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111072419
1-(2-methoxyphenyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine
CID 111080425
1-(2-methoxyphenyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111068454
2-[3-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111047762
1-(2-methoxyphenyl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide
CID 111046321

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]benzoate?
The IUPAC name of ethyl 4-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]benzoate (CID 111078207) is ethyl 4-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]benzoate?
The canonical SMILES for ethyl 4-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]benzoate is CCOC(=O)c1ccc(C/N=C(\N)Nc2ccccc2OC)cc1.
What is the InChIKey of ethyl 4-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]benzoate?
The InChIKey is LTLPWNYDMIFYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-3-24-17(22)14-10-8-13(9-11-14)12-20-18(19)21-15-6-4-5-7-16(15)23-2/h4-11H,3,12H2,1-2H3,(H3,19,20,21).
What are the key properties of ethyl 4-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]benzoate?
ethyl 4-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]benzoate has a molecular weight of 327.38 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]benzoate is sourced from PubChem (CID 111078207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).