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

C17H19N3O3 — CID 111024008

IUPACmethyl 4-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(C/N=C(\N)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C17H19N3O3/c1-22-15-9-7-14(8-10-15)20-17(18)19-11-12-3-5-13(6-4-12)16(21)23-2/h3-10H,11H2,1-2H3,(H3,18,19,20)
InChIKeyAHYFGERFKKAMHA-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.41
Rot. Bonds5

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

methyl 4-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]benzoate (PubChem CID 111024008) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is methyl 4-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]benzoate
PubChem CID111024008
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Namemethyl 4-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(C/N=C(\N)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C17H19N3O3/c1-22-15-9-7-14(8-10-15)20-17(18)19-11-12-3-5-13(6-4-12)16(21)23-2/h3-10H,11H2,1-2H3,(H3,18,19,20)
InChIKeyAHYFGERFKKAMHA-UHFFFAOYSA-N
XLogP2.41
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.41
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

1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 56956540
4-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]-N,N-diethylbenzamide;hydroiodide
CID 111048251
2-benzyl-1-(4-methoxyphenyl)guanidine
CID 100672982
2-[(4-bromophenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111753557
methyl 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]benzoate
CID 111024056
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 111034023
1-(4-methoxyphenyl)-2-[(4-phenoxyphenyl)methyl]guanidine
CID 111063266
2-[[3-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 110062228
1-(3,4-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111024356
methyl 4-[(diaminomethylideneamino)methyl]benzoate;dihydrate
CID 66622428
2-[(4-methoxy-3-methylphenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111095695
2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 111052985

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]benzoate (CID 111024008) is methyl 4-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]benzoate is COC(=O)c1ccc(C/N=C(\N)Nc2ccc(OC)cc2)cc1.
What is the InChIKey of methyl 4-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]benzoate?
The InChIKey is AHYFGERFKKAMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-22-15-9-7-14(8-10-15)20-17(18)19-11-12-3-5-13(6-4-12)16(21)23-2/h3-10H,11H2,1-2H3,(H3,18,19,20).
What are the key properties of methyl 4-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]benzoate?
methyl 4-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]benzoate has a molecular weight of 313.36 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]benzoate is sourced from PubChem (CID 111024008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).