2-methyl-1-[(2-phenoxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide

C18H24IN3O — CID 111125527

IUPAC2-methyl-1-[(2-phenoxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1Oc1ccccc1)NC(C)C.I
InChIInChI=1S/C18H23N3O.HI/c1-14(2)21-18(19-3)20-13-15-9-7-8-12-17(15)22-16-10-5-4-6-11-16;/h4-12,14H,13H2,1-3H3,(H2,19,20,21);1H
InChIKeyAIZMZSQXYMYHST-UHFFFAOYSA-N
MW425.31 g/mol
LogP4.17
Rot. Bonds5

About 2-methyl-1-[(2-phenoxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide

2-methyl-1-[(2-phenoxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide (PubChem CID 111125527) has the molecular formula C18H24IN3O and a molecular weight of 425.31 g/mol. Its IUPAC name is 2-methyl-1-[(2-phenoxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(2-phenoxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
PubChem CID111125527
Molecular FormulaC18H24IN3O
Molecular Weight425.31 g/mol
Exact Mass425.10
IUPAC Name2-methyl-1-[(2-phenoxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1Oc1ccccc1)NC(C)C.I
InChIInChI=1S/C18H23N3O.HI/c1-14(2)21-18(19-3)20-13-15-9-7-8-12-17(15)22-16-10-5-4-6-11-16;/h4-12,14H,13H2,1-3H3,(H2,19,20,21);1H
InChIKeyAIZMZSQXYMYHST-UHFFFAOYSA-N
XLogP4.17
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.31
LogP ≤ 54.17
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

1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126308
1-(2-ethoxyethyl)-2-methyl-3-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111894696
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126028
1,2-dimethyl-3-[[2-(4-methylphenoxy)phenyl]methyl]guanidine;hydroiodide
CID 111107616
1-[(2-methoxyphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111235112
2-methyl-1-[(2-phenoxyphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111319142
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111126267
2-methyl-1-(naphthalen-1-ylmethyl)-3-propan-2-ylguanidine
CID 111125819
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002889
2-methyl-1-[(2-phenoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904214
1-butan-2-yl-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 110946186
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(2-phenoxypropyl)guanidine
CID 111788165

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-phenoxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(2-phenoxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide (CID 111125527) is 2-methyl-1-[(2-phenoxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(2-phenoxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(2-phenoxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide is C/N=C(/NCc1ccccc1Oc1ccccc1)NC(C)C.I.
What is the InChIKey of 2-methyl-1-[(2-phenoxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is AIZMZSQXYMYHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O.HI/c1-14(2)21-18(19-3)20-13-15-9-7-8-12-17(15)22-16-10-5-4-6-11-16;/h4-12,14H,13H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-[(2-phenoxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide?
2-methyl-1-[(2-phenoxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 425.31 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-phenoxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111125527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).