methyl 5-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide

C20H26IN3O3 — CID 111063870

IUPACmethyl 5-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
SMILESCOC(=O)c1cc(C/N=C(/NCc2ccccc2)N(C)C)ccc1OC.I
InChIInChI=1S/C20H25N3O3.HI/c1-23(2)20(21-13-15-8-6-5-7-9-15)22-14-16-10-11-18(25-3)17(12-16)19(24)26-4;/h5-12H,13-14H2,1-4H3,(H,21,22);1H
InChIKeyBGAMCJXMWDDUOV-UHFFFAOYSA-N
MW483.35 g/mol
LogP3.31
Rot. Bonds6

About methyl 5-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide

methyl 5-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide (PubChem CID 111063870) has the molecular formula C20H26IN3O3 and a molecular weight of 483.35 g/mol. Its IUPAC name is methyl 5-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
PubChem CID111063870
Molecular FormulaC20H26IN3O3
Molecular Weight483.35 g/mol
Exact Mass483.10
IUPAC Namemethyl 5-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
SMILESCOC(=O)c1cc(C/N=C(/NCc2ccccc2)N(C)C)ccc1OC.I
InChIInChI=1S/C20H25N3O3.HI/c1-23(2)20(21-13-15-8-6-5-7-9-15)22-14-16-10-11-18(25-3)17(12-16)19(24)26-4;/h5-12H,13-14H2,1-4H3,(H,21,22);1H
InChIKeyBGAMCJXMWDDUOV-UHFFFAOYSA-N
XLogP3.31
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
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

3-benzyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111052099
N-[5-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111094577
3-benzyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1,1-dimethylguanidine
CID 111066693
3-benzyl-2-[(2-methoxy-4-pyridinyl)methyl]-1,1-dimethylguanidine
CID 111041651
methyl 5-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111876996
methyl 5-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111900490
methyl 5-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111873610
3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111071197
4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]benzamide
CID 111030268
3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111058875
4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]-N-methylbenzamide
CID 111048456
2-benzyl-1,1-dimethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111045119

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide?
The IUPAC name of methyl 5-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide (CID 111063870) is methyl 5-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide.
What is the SMILES notation for methyl 5-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide?
The canonical SMILES for methyl 5-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide is COC(=O)c1cc(C/N=C(/NCc2ccccc2)N(C)C)ccc1OC.I.
What is the InChIKey of methyl 5-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide?
The InChIKey is BGAMCJXMWDDUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3.HI/c1-23(2)20(21-13-15-8-6-5-7-9-15)22-14-16-10-11-18(25-3)17(12-16)19(24)26-4;/h5-12H,13-14H2,1-4H3,(H,21,22);1H.
What are the key properties of methyl 5-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide?
methyl 5-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide has a molecular weight of 483.35 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide is sourced from PubChem (CID 111063870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).