1,2-dimethyl-3-[[2-(4-methylphenoxy)phenyl]methyl]guanidine;hydroiodide

C17H22IN3O — CID 111107616

IUPAC1,2-dimethyl-3-[[2-(4-methylphenoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NC)NCc1ccccc1Oc1ccc(C)cc1.I
InChIInChI=1S/C17H21N3O.HI/c1-13-8-10-15(11-9-13)21-16-7-5-4-6-14(16)12-20-17(18-2)19-3;/h4-11H,12H2,1-3H3,(H2,18,19,20);1H
InChIKeyQOZPLJNEMSGGIM-UHFFFAOYSA-N
MW411.29 g/mol
LogP3.70
Rot. Bonds4

About 1,2-dimethyl-3-[[2-(4-methylphenoxy)phenyl]methyl]guanidine;hydroiodide

1,2-dimethyl-3-[[2-(4-methylphenoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111107616) has the molecular formula C17H22IN3O and a molecular weight of 411.29 g/mol. Its IUPAC name is 1,2-dimethyl-3-[[2-(4-methylphenoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-3-[[2-(4-methylphenoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111107616
Molecular FormulaC17H22IN3O
Molecular Weight411.29 g/mol
Exact Mass411.08
IUPAC Name1,2-dimethyl-3-[[2-(4-methylphenoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NC)NCc1ccccc1Oc1ccc(C)cc1.I
InChIInChI=1S/C17H21N3O.HI/c1-13-8-10-15(11-9-13)21-16-7-5-4-6-14(16)12-20-17(18-2)19-3;/h4-11H,12H2,1-3H3,(H2,18,19,20);1H
InChIKeyQOZPLJNEMSGGIM-UHFFFAOYSA-N
XLogP3.70
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.29
LogP ≤ 53.70
H-Bond Donors ≤ 52
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-methyl-1-[(2-phenoxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125527
1-[[4-(2-methoxyphenoxy)phenyl]methyl]-2,3-dimethylguanidine
CID 86777560
2-methyl-3-(methylamino)-N-[[2-(4-methylphenoxy)phenyl]methyl]propanamide
CID 119777795
1-(2-ethoxyethyl)-2-methyl-3-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111894696
1,2-dimethyl-3-[[2-(phenoxymethyl)phenyl]methyl]guanidine
CID 86777132
4-(methylamino)-N-[[2-(4-methylphenoxy)phenyl]methyl]butanamide
CID 119777787
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111601652
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276660
1,2-dimethyl-3-(naphthalen-1-ylmethyl)guanidine
CID 3028482
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[2-(3-methylphenoxy)phenyl]methyl]guanidine;hydroiodide
CID 109428300
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216372
2-[[2-(4-methylphenoxy)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120976878

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[[2-(4-methylphenoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-3-[[2-(4-methylphenoxy)phenyl]methyl]guanidine;hydroiodide (CID 111107616) is 1,2-dimethyl-3-[[2-(4-methylphenoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-3-[[2-(4-methylphenoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-3-[[2-(4-methylphenoxy)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NC)NCc1ccccc1Oc1ccc(C)cc1.I.
What is the InChIKey of 1,2-dimethyl-3-[[2-(4-methylphenoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is QOZPLJNEMSGGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O.HI/c1-13-8-10-15(11-9-13)21-16-7-5-4-6-14(16)12-20-17(18-2)19-3;/h4-11H,12H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1,2-dimethyl-3-[[2-(4-methylphenoxy)phenyl]methyl]guanidine;hydroiodide?
1,2-dimethyl-3-[[2-(4-methylphenoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 411.29 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[[2-(4-methylphenoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111107616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).