2-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-(3-methylphenyl)guanidine;hydroiodide

C16H26IN3O — CID 111822982

IUPAC2-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-(3-methylphenyl)guanidine;hydroiodide
SMILESCOC1(C)CC(/N=C(\N)Nc2cccc(C)c2)C1(C)C.I
InChIInChI=1S/C16H25N3O.HI/c1-11-7-6-8-12(9-11)18-14(17)19-13-10-16(4,20-5)15(13,2)3;/h6-9,13H,10H2,1-5H3,(H3,17,18,19);1H
InChIKeyQPKZEYDSFOLSPW-UHFFFAOYSA-N
MW403.31 g/mol
LogP3.54
Rot. Bonds3

About 2-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-(3-methylphenyl)guanidine;hydroiodide

2-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-(3-methylphenyl)guanidine;hydroiodide (PubChem CID 111822982) has the molecular formula C16H26IN3O and a molecular weight of 403.31 g/mol. Its IUPAC name is 2-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-(3-methylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-(3-methylphenyl)guanidine;hydroiodide
PubChem CID111822982
Molecular FormulaC16H26IN3O
Molecular Weight403.31 g/mol
Exact Mass403.11
IUPAC Name2-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-(3-methylphenyl)guanidine;hydroiodide
SMILESCOC1(C)CC(/N=C(\N)Nc2cccc(C)c2)C1(C)C.I
InChIInChI=1S/C16H25N3O.HI/c1-11-7-6-8-12(9-11)18-14(17)19-13-10-16(4,20-5)15(13,2)3;/h6-9,13H,10H2,1-5H3,(H3,17,18,19);1H
InChIKeyQPKZEYDSFOLSPW-UHFFFAOYSA-N
XLogP3.54
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 53.54
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-(3-methoxy-2,2-dimethylcyclobutyl)-1-(3-methylphenyl)guanidine
CID 119152223
1-(3-methylphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide
CID 122125974
2-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111823010
2-(2-methylcyclopropyl)-1-(3-methylphenyl)guanidine
CID 119119381
1-(3-methylphenyl)-2-spiro[3.4]octan-3-ylguanidine
CID 120514416
1-(3-methylphenyl)-2-(2-phenylcyclopropyl)guanidine;hydroiodide
CID 111046076
2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111815307
2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3-methylphenyl)guanidine
CID 111815308
(1E)-2-[4-[[amino-[(E)-[amino-(3-methylanilino)methylidene]amino]methylidene]amino]cyclohexyl]-1-[amino-(3-methylanilino)methylidene]guanidine
CID 176680198
1-(3,5-dimethylphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide
CID 122125966
2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-1-(3-methylphenyl)guanidine
CID 120602982
1-(3,5-dimethylphenyl)-2-spiro[2.2]pentan-2-ylguanidine
CID 122125967

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-(3-methylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-(3-methylphenyl)guanidine;hydroiodide (CID 111822982) is 2-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-(3-methylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-(3-methylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-(3-methylphenyl)guanidine;hydroiodide is COC1(C)CC(/N=C(\N)Nc2cccc(C)c2)C1(C)C.I.
What is the InChIKey of 2-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-(3-methylphenyl)guanidine;hydroiodide?
The InChIKey is QPKZEYDSFOLSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O.HI/c1-11-7-6-8-12(9-11)18-14(17)19-13-10-16(4,20-5)15(13,2)3;/h6-9,13H,10H2,1-5H3,(H3,17,18,19);1H.
What are the key properties of 2-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-(3-methylphenyl)guanidine;hydroiodide?
2-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-(3-methylphenyl)guanidine;hydroiodide has a molecular weight of 403.31 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-(3-methylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111822982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).