2-benzyl-3-[2-(2-methoxyphenyl)ethyl]-1,1-dimethylguanidine;hydroiodide

C19H26IN3O — CID 111030115

IUPAC2-benzyl-3-[2-(2-methoxyphenyl)ethyl]-1,1-dimethylguanidine;hydroiodide
SMILESCOc1ccccc1CCN/C(=N/Cc1ccccc1)N(C)C.I
InChIInChI=1S/C19H25N3O.HI/c1-22(2)19(21-15-16-9-5-4-6-10-16)20-14-13-17-11-7-8-12-18(17)23-3;/h4-12H,13-15H2,1-3H3,(H,20,21);1H
InChIKeyFTFRMHSZKYGVIS-UHFFFAOYSA-N
MW439.34 g/mol
LogP3.56
Rot. Bonds6

About 2-benzyl-3-[2-(2-methoxyphenyl)ethyl]-1,1-dimethylguanidine;hydroiodide

2-benzyl-3-[2-(2-methoxyphenyl)ethyl]-1,1-dimethylguanidine;hydroiodide (PubChem CID 111030115) has the molecular formula C19H26IN3O and a molecular weight of 439.34 g/mol. Its IUPAC name is 2-benzyl-3-[2-(2-methoxyphenyl)ethyl]-1,1-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-benzyl-3-[2-(2-methoxyphenyl)ethyl]-1,1-dimethylguanidine;hydroiodide
PubChem CID111030115
Molecular FormulaC19H26IN3O
Molecular Weight439.34 g/mol
Exact Mass439.11
IUPAC Name2-benzyl-3-[2-(2-methoxyphenyl)ethyl]-1,1-dimethylguanidine;hydroiodide
SMILESCOc1ccccc1CCN/C(=N/Cc1ccccc1)N(C)C.I
InChIInChI=1S/C19H25N3O.HI/c1-22(2)19(21-15-16-9-5-4-6-10-16)20-14-13-17-11-7-8-12-18(17)23-3;/h4-12H,13-15H2,1-3H3,(H,20,21);1H
InChIKeyFTFRMHSZKYGVIS-UHFFFAOYSA-N
XLogP3.56
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
CID 111022931
2-benzyl-3-[2-(2,5-difluorophenyl)ethyl]-1,1-dimethylguanidine;hydroiodide
CID 111600874
3-ethyl-2-[(2-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111215798
2-benzyl-3-[3-(3,4-dimethoxyphenyl)propyl]-1,1-dimethylguanidine
CID 111085135
2-benzyl-3-[2-(2-methoxyphenoxy)propyl]-1,1-dimethylguanidine;hydroiodide
CID 111683581
methyl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111063956
4-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111340808
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134970
4-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111340809
3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzyl-1,1-dimethylguanidine;hydroiodide
CID 111034192
2-benzyl-3-[(2-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111026676
3-benzyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111052099

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[2-(2-methoxyphenyl)ethyl]-1,1-dimethylguanidine;hydroiodide?
The IUPAC name of 2-benzyl-3-[2-(2-methoxyphenyl)ethyl]-1,1-dimethylguanidine;hydroiodide (CID 111030115) is 2-benzyl-3-[2-(2-methoxyphenyl)ethyl]-1,1-dimethylguanidine;hydroiodide.
What is the SMILES notation for 2-benzyl-3-[2-(2-methoxyphenyl)ethyl]-1,1-dimethylguanidine;hydroiodide?
The canonical SMILES for 2-benzyl-3-[2-(2-methoxyphenyl)ethyl]-1,1-dimethylguanidine;hydroiodide is COc1ccccc1CCN/C(=N/Cc1ccccc1)N(C)C.I.
What is the InChIKey of 2-benzyl-3-[2-(2-methoxyphenyl)ethyl]-1,1-dimethylguanidine;hydroiodide?
The InChIKey is FTFRMHSZKYGVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O.HI/c1-22(2)19(21-15-16-9-5-4-6-10-16)20-14-13-17-11-7-8-12-18(17)23-3;/h4-12H,13-15H2,1-3H3,(H,20,21);1H.
What are the key properties of 2-benzyl-3-[2-(2-methoxyphenyl)ethyl]-1,1-dimethylguanidine;hydroiodide?
2-benzyl-3-[2-(2-methoxyphenyl)ethyl]-1,1-dimethylguanidine;hydroiodide has a molecular weight of 439.34 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[2-(2-methoxyphenyl)ethyl]-1,1-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111030115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).