2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide

C17H30IN3O — CID 111360528

IUPAC2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOCCC(C)C)NCc1ccccc1C.I
InChIInChI=1S/C17H29N3O.HI/c1-14(2)9-11-21-12-10-19-17(18-4)20-13-16-8-6-5-7-15(16)3;/h5-8,14H,9-13H2,1-4H3,(H2,18,19,20);1H
InChIKeyRPAQGDJRMZCTDT-UHFFFAOYSA-N
MW419.35 g/mol
LogP3.34
Rot. Bonds8

About 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide

2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111360528) has the molecular formula C17H30IN3O and a molecular weight of 419.35 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111360528
Molecular FormulaC17H30IN3O
Molecular Weight419.35 g/mol
Exact Mass419.14
IUPAC Name2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOCCC(C)C)NCc1ccccc1C.I
InChIInChI=1S/C17H29N3O.HI/c1-14(2)9-11-21-12-10-19-17(18-4)20-13-16-8-6-5-7-15(16)3;/h5-8,14H,9-13H2,1-4H3,(H2,18,19,20);1H
InChIKeyRPAQGDJRMZCTDT-UHFFFAOYSA-N
XLogP3.34
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-chlorophenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111175339
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971447
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111971340
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111362701
2-methyl-1-[(2-methylphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111225502
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111970589
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111902045
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-methylbutyl)guanidine
CID 110979385
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110950157
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971357
2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111360617
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide
CID 111406772

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide (CID 111360528) is 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCCOCCC(C)C)NCc1ccccc1C.I.
What is the InChIKey of 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is RPAQGDJRMZCTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O.HI/c1-14(2)9-11-21-12-10-19-17(18-4)20-13-16-8-6-5-7-15(16)3;/h5-8,14H,9-13H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide?
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 419.35 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111360528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).