1-tert-butyl-2-[2-(4-tert-butylphenyl)ethyl]guanidine;hydroiodide

C17H30IN3 — CID 111045125

IUPAC1-tert-butyl-2-[2-(4-tert-butylphenyl)ethyl]guanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/CCc1ccc(C(C)(C)C)cc1.I
InChIInChI=1S/C17H29N3.HI/c1-16(2,3)14-9-7-13(8-10-14)11-12-19-15(18)20-17(4,5)6;/h7-10H,11-12H2,1-6H3,(H3,18,19,20);1H
InChIKeyBQXMUVBCKDFVAH-UHFFFAOYSA-N
MW403.35 g/mol
LogP3.85
Rot. Bonds3

About 1-tert-butyl-2-[2-(4-tert-butylphenyl)ethyl]guanidine;hydroiodide

1-tert-butyl-2-[2-(4-tert-butylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111045125) has the molecular formula C17H30IN3 and a molecular weight of 403.35 g/mol. Its IUPAC name is 1-tert-butyl-2-[2-(4-tert-butylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-[2-(4-tert-butylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111045125
Molecular FormulaC17H30IN3
Molecular Weight403.35 g/mol
Exact Mass403.15
IUPAC Name1-tert-butyl-2-[2-(4-tert-butylphenyl)ethyl]guanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/CCc1ccc(C(C)(C)C)cc1.I
InChIInChI=1S/C17H29N3.HI/c1-16(2,3)14-9-7-13(8-10-14)11-12-19-15(18)20-17(4,5)6;/h7-10H,11-12H2,1-6H3,(H3,18,19,20);1H
InChIKeyBQXMUVBCKDFVAH-UHFFFAOYSA-N
XLogP3.85
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-tert-butyl-2-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 110912009
1-tert-butyl-2-[2-(3-fluorophenyl)ethyl]guanidine
CID 62364401
1-tert-butyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110912100
1-tert-butyl-2-[2-(2-chlorophenyl)ethyl]guanidine
CID 111044364
1-tert-butyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 111063597
1-tert-butyl-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111806571
2-[2-(4-ethylphenyl)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111802723
1-tert-butyl-2-[2-(5-methylpyrazin-2-yl)ethyl]guanidine
CID 122098438
1-tert-butyl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine
CID 111101349
2-[2-(1H-benzimidazol-2-yl)ethyl]-1-tert-butylguanidine;hydroiodide
CID 111033686
1-tert-butyl-2-(2-quinolin-2-ylethyl)guanidine
CID 119120802
1-tert-butyl-2-[[4-[(dimethylamino)methyl]phenyl]methyl]guanidine
CID 111034041

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[2-(4-tert-butylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-[2-(4-tert-butylphenyl)ethyl]guanidine;hydroiodide (CID 111045125) is 1-tert-butyl-2-[2-(4-tert-butylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-[2-(4-tert-butylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-[2-(4-tert-butylphenyl)ethyl]guanidine;hydroiodide is CC(C)(C)N/C(N)=N/CCc1ccc(C(C)(C)C)cc1.I.
What is the InChIKey of 1-tert-butyl-2-[2-(4-tert-butylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is BQXMUVBCKDFVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3.HI/c1-16(2,3)14-9-7-13(8-10-14)11-12-19-15(18)20-17(4,5)6;/h7-10H,11-12H2,1-6H3,(H3,18,19,20);1H.
What are the key properties of 1-tert-butyl-2-[2-(4-tert-butylphenyl)ethyl]guanidine;hydroiodide?
1-tert-butyl-2-[2-(4-tert-butylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 403.35 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[2-(4-tert-butylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111045125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).