benzyl 3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]benzoate;hydroiodide

C23H24IN3O3 — CID 111099727

IUPACbenzyl 3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]benzoate;hydroiodide
SMILESCOc1cccc(N/C(N)=N/Cc2cccc(C(=O)OCc3ccccc3)c2)c1.I
InChIInChI=1S/C23H23N3O3.HI/c1-28-21-12-6-11-20(14-21)26-23(24)25-15-18-9-5-10-19(13-18)22(27)29-16-17-7-3-2-4-8-17;/h2-14H,15-16H2,1H3,(H3,24,25,26);1H
InChIKeyAEMCTFONJNHKEU-UHFFFAOYSA-N
MW517.37 g/mol
LogP4.60
Rot. Bonds7

About benzyl 3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]benzoate;hydroiodide

benzyl 3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]benzoate;hydroiodide (PubChem CID 111099727) has the molecular formula C23H24IN3O3 and a molecular weight of 517.37 g/mol. Its IUPAC name is benzyl 3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]benzoate;hydroiodide.

Molecular Properties

Compound Namebenzyl 3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]benzoate;hydroiodide
PubChem CID111099727
Molecular FormulaC23H24IN3O3
Molecular Weight517.37 g/mol
Exact Mass517.09
IUPAC Namebenzyl 3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]benzoate;hydroiodide
SMILESCOc1cccc(N/C(N)=N/Cc2cccc(C(=O)OCc3ccccc3)c2)c1.I
InChIInChI=1S/C23H23N3O3.HI/c1-28-21-12-6-11-20(14-21)26-23(24)25-15-18-9-5-10-19(13-18)22(27)29-16-17-7-3-2-4-8-17;/h2-14H,15-16H2,1H3,(H3,24,25,26);1H
InChIKeyAEMCTFONJNHKEU-UHFFFAOYSA-N
XLogP4.60
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.37
LogP ≤ 54.60
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxyphenyl)-2-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053736
1-(3-methoxyphenyl)-2-[[3-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111075946
2-[[3-(methoxymethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111053993
1-(3-methoxyphenyl)-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111032679
1-(3-methoxyphenyl)-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111050435
3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111087258
1-(3-methoxyphenyl)-2-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111063263
3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 111087259
2-[[2-(methoxymethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111053898
4-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide
CID 111048346
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111051036
1-(3-methoxyphenyl)-2-(2-phenylmethoxyethyl)guanidine
CID 111600655

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]benzoate;hydroiodide?
The IUPAC name of benzyl 3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]benzoate;hydroiodide (CID 111099727) is benzyl 3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]benzoate;hydroiodide.
What is the SMILES notation for benzyl 3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]benzoate;hydroiodide?
The canonical SMILES for benzyl 3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]benzoate;hydroiodide is COc1cccc(N/C(N)=N/Cc2cccc(C(=O)OCc3ccccc3)c2)c1.I.
What is the InChIKey of benzyl 3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]benzoate;hydroiodide?
The InChIKey is AEMCTFONJNHKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3.HI/c1-28-21-12-6-11-20(14-21)26-23(24)25-15-18-9-5-10-19(13-18)22(27)29-16-17-7-3-2-4-8-17;/h2-14H,15-16H2,1H3,(H3,24,25,26);1H.
What are the key properties of benzyl 3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]benzoate;hydroiodide?
benzyl 3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]benzoate;hydroiodide has a molecular weight of 517.37 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]benzoate;hydroiodide is sourced from PubChem (CID 111099727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).