1-(2-ethyl-2-phenylbutyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide

C17H30IN3O — CID 111491715

IUPAC1-(2-ethyl-2-phenylbutyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
SMILESCCC(CC)(CN/C(=N/C)NCCOC)c1ccccc1.I
InChIInChI=1S/C17H29N3O.HI/c1-5-17(6-2,15-10-8-7-9-11-15)14-20-16(18-3)19-12-13-21-4;/h7-11H,5-6,12-14H2,1-4H3,(H2,18,19,20);1H
InChIKeyDWFQKSQDIKIDCO-UHFFFAOYSA-N
MW419.35 g/mol
LogP3.17
Rot. Bonds8

About 1-(2-ethyl-2-phenylbutyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide

1-(2-ethyl-2-phenylbutyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide (PubChem CID 111491715) has the molecular formula C17H30IN3O and a molecular weight of 419.35 g/mol. Its IUPAC name is 1-(2-ethyl-2-phenylbutyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-ethyl-2-phenylbutyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
PubChem CID111491715
Molecular FormulaC17H30IN3O
Molecular Weight419.35 g/mol
Exact Mass419.14
IUPAC Name1-(2-ethyl-2-phenylbutyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
SMILESCCC(CC)(CN/C(=N/C)NCCOC)c1ccccc1.I
InChIInChI=1S/C17H29N3O.HI/c1-5-17(6-2,15-10-8-7-9-11-15)14-20-16(18-3)19-12-13-21-4;/h7-11H,5-6,12-14H2,1-4H3,(H2,18,19,20);1H
InChIKeyDWFQKSQDIKIDCO-UHFFFAOYSA-N
XLogP3.17
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 ≤ 53.17
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-ethyl-2-phenylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111989750
1-(2-ethyl-2-phenylbutyl)-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111500516
1-(2-ethyl-2-phenylbutyl)-2,3-dimethylguanidine;hydroiodide
CID 111465793
N-[2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111694422
1-(2-ethyl-2-phenylbutyl)-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide
CID 111694591
1-(2,2-dimethyl-3-phenylpropyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111619107
1-(2-ethyl-2-phenylbutyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
CID 111694513
1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111494061
1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111694425
1-(2-methoxyethyl)-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine
CID 110940214
N-[2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111694512
1-benzyl-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 110952649

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-2-phenylbutyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2-ethyl-2-phenylbutyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide (CID 111491715) is 1-(2-ethyl-2-phenylbutyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-ethyl-2-phenylbutyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2-ethyl-2-phenylbutyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide is CCC(CC)(CN/C(=N/C)NCCOC)c1ccccc1.I.
What is the InChIKey of 1-(2-ethyl-2-phenylbutyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide?
The InChIKey is DWFQKSQDIKIDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O.HI/c1-5-17(6-2,15-10-8-7-9-11-15)14-20-16(18-3)19-12-13-21-4;/h7-11H,5-6,12-14H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-(2-ethyl-2-phenylbutyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide?
1-(2-ethyl-2-phenylbutyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide has a molecular weight of 419.35 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-2-phenylbutyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111491715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).