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

C13H22IN3O — CID 111215798

IUPAC3-ethyl-2-[(2-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide
SMILESCCN/C(=N/Cc1ccccc1OC)N(C)C.I
InChIInChI=1S/C13H21N3O.HI/c1-5-14-13(16(2)3)15-10-11-8-6-7-9-12(11)17-4;/h6-9H,5,10H2,1-4H3,(H,14,15);1H
InChIKeyUJWKLKHGGFVMAV-UHFFFAOYSA-N
MW363.24 g/mol
LogP2.34
Rot. Bonds4

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

3-ethyl-2-[(2-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide (PubChem CID 111215798) has the molecular formula C13H22IN3O and a molecular weight of 363.24 g/mol. Its IUPAC name is 3-ethyl-2-[(2-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-2-[(2-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide
PubChem CID111215798
Molecular FormulaC13H22IN3O
Molecular Weight363.24 g/mol
Exact Mass363.08
IUPAC Name3-ethyl-2-[(2-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide
SMILESCCN/C(=N/Cc1ccccc1OC)N(C)C.I
InChIInChI=1S/C13H21N3O.HI/c1-5-14-13(16(2)3)15-10-11-8-6-7-9-12(11)17-4;/h6-9H,5,10H2,1-4H3,(H,14,15);1H
InChIKeyUJWKLKHGGFVMAV-UHFFFAOYSA-N
XLogP2.34
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 52.34
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-3-[2-(2-methoxyphenyl)ethyl]-1,1-dimethylguanidine;hydroiodide
CID 111030115
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-propylguanidine;hydroiodide
CID 111282326
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216534
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111282008
2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111282751
2-[(4-cyanophenyl)methyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111281310
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111368110
3-ethyl-1-[(2-methoxyphenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]-1-methylguanidine;hydroiodide
CID 111281516
3-ethyl-1,1-dimethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851916
1-ethyl-3-[[2-(methoxymethyl)phenyl]methyl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215389
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111217524
N-ethyl-4-[[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]benzamide
CID 111282431

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(2-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide?
The IUPAC name of 3-ethyl-2-[(2-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide (CID 111215798) is 3-ethyl-2-[(2-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-2-[(2-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-ethyl-2-[(2-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide is CCN/C(=N/Cc1ccccc1OC)N(C)C.I.
What is the InChIKey of 3-ethyl-2-[(2-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide?
The InChIKey is UJWKLKHGGFVMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O.HI/c1-5-14-13(16(2)3)15-10-11-8-6-7-9-12(11)17-4;/h6-9H,5,10H2,1-4H3,(H,14,15);1H.
What are the key properties of 3-ethyl-2-[(2-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide?
3-ethyl-2-[(2-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide has a molecular weight of 363.24 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(2-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111215798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).