benzyl 3-[[bis(dimethylamino)methylideneamino]methyl]benzoate;hydroiodide

C20H26IN3O2 — CID 111099749

IUPACbenzyl 3-[[bis(dimethylamino)methylideneamino]methyl]benzoate;hydroiodide
SMILESCN(C)C(=NCc1cccc(C(=O)OCc2ccccc2)c1)N(C)C.I
InChIInChI=1S/C20H25N3O2.HI/c1-22(2)20(23(3)4)21-14-17-11-8-12-18(13-17)19(24)25-15-16-9-6-5-7-10-16;/h5-13H,14-15H2,1-4H3;1H
InChIKeyCAEOURAKQZZFMT-UHFFFAOYSA-N
MW467.35 g/mol
LogP3.64
Rot. Bonds5

About benzyl 3-[[bis(dimethylamino)methylideneamino]methyl]benzoate;hydroiodide

benzyl 3-[[bis(dimethylamino)methylideneamino]methyl]benzoate;hydroiodide (PubChem CID 111099749) has the molecular formula C20H26IN3O2 and a molecular weight of 467.35 g/mol. Its IUPAC name is benzyl 3-[[bis(dimethylamino)methylideneamino]methyl]benzoate;hydroiodide.

Molecular Properties

Compound Namebenzyl 3-[[bis(dimethylamino)methylideneamino]methyl]benzoate;hydroiodide
PubChem CID111099749
Molecular FormulaC20H26IN3O2
Molecular Weight467.35 g/mol
Exact Mass467.11
IUPAC Namebenzyl 3-[[bis(dimethylamino)methylideneamino]methyl]benzoate;hydroiodide
SMILESCN(C)C(=NCc1cccc(C(=O)OCc2ccccc2)c1)N(C)C.I
InChIInChI=1S/C20H25N3O2.HI/c1-22(2)20(23(3)4)21-14-17-11-8-12-18(13-17)19(24)25-15-16-9-6-5-7-10-16;/h5-13H,14-15H2,1-4H3;1H
InChIKeyCAEOURAKQZZFMT-UHFFFAOYSA-N
XLogP3.64
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.35
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[[bis(dimethylamino)methylideneamino]methyl]benzamide;hydroiodide
CID 75493968
3-[[bis(dimethylamino)methylideneamino]methyl]-N-methylbenzamide
CID 111058827
benzyl 3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111099727
benzyl 3-hydroxybenzoate
CID 11736317
benzyl 3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 110963664
benzyl 3-(3-methoxy-3-oxopropyl)benzoate
CID 155731050
benzyl 3-aminobenzoate;methanol
CID 142867139
benzyl benzoate
CID 2345
1,1,3,3-tetramethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111046282
benzyl 3-tert-butylbenzoate
CID 59132221
benzyl 3-[[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111600213
benzyl 3-acetyloxybenzoate
CID 11334719

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[bis(dimethylamino)methylideneamino]methyl]benzoate;hydroiodide?
The IUPAC name of benzyl 3-[[bis(dimethylamino)methylideneamino]methyl]benzoate;hydroiodide (CID 111099749) is benzyl 3-[[bis(dimethylamino)methylideneamino]methyl]benzoate;hydroiodide.
What is the SMILES notation for benzyl 3-[[bis(dimethylamino)methylideneamino]methyl]benzoate;hydroiodide?
The canonical SMILES for benzyl 3-[[bis(dimethylamino)methylideneamino]methyl]benzoate;hydroiodide is CN(C)C(=NCc1cccc(C(=O)OCc2ccccc2)c1)N(C)C.I.
What is the InChIKey of benzyl 3-[[bis(dimethylamino)methylideneamino]methyl]benzoate;hydroiodide?
The InChIKey is CAEOURAKQZZFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2.HI/c1-22(2)20(23(3)4)21-14-17-11-8-12-18(13-17)19(24)25-15-16-9-6-5-7-10-16;/h5-13H,14-15H2,1-4H3;1H.
What are the key properties of benzyl 3-[[bis(dimethylamino)methylideneamino]methyl]benzoate;hydroiodide?
benzyl 3-[[bis(dimethylamino)methylideneamino]methyl]benzoate;hydroiodide has a molecular weight of 467.35 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[bis(dimethylamino)methylideneamino]methyl]benzoate;hydroiodide is sourced from PubChem (CID 111099749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).