1-tert-butyl-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine;hydroiodide

C16H28IN3 — CID 111547288

IUPAC1-tert-butyl-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCc1ccc(CCN/C(=N/C)NC(C)(C)C)cc1.I
InChIInChI=1S/C16H27N3.HI/c1-6-13-7-9-14(10-8-13)11-12-18-15(17-5)19-16(2,3)4;/h7-10H,6,11-12H2,1-5H3,(H2,17,18,19);1H
InChIKeyIVGCBGFXXFFQJP-UHFFFAOYSA-N
MW389.33 g/mol
LogP3.37
Rot. Bonds4

About 1-tert-butyl-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine;hydroiodide

1-tert-butyl-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111547288) has the molecular formula C16H28IN3 and a molecular weight of 389.33 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111547288
Molecular FormulaC16H28IN3
Molecular Weight389.33 g/mol
Exact Mass389.13
IUPAC Name1-tert-butyl-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCc1ccc(CCN/C(=N/C)NC(C)(C)C)cc1.I
InChIInChI=1S/C16H27N3.HI/c1-6-13-7-9-14(10-8-13)11-12-18-15(17-5)19-16(2,3)4;/h7-10H,6,11-12H2,1-5H3,(H2,17,18,19);1H
InChIKeyIVGCBGFXXFFQJP-UHFFFAOYSA-N
XLogP3.37
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 53.37
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-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 110965810
N-[4-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide
CID 110965082
1-tert-butyl-3-[2-(3,5-dichlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110964836
1-[2-(4-ethylphenyl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111544887
1-[2-(4-ethylphenyl)ethyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111548085
1-tert-butyl-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine
CID 110967304
1-tert-butyl-3-(3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 110966837
1-tert-butyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110965607
1-[2-(4-chlorophenyl)ethyl]-2,3-dimethylguanidine;hydroiodide
CID 110914009
1-tert-butyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111547136
1-[2-(4-tert-butylphenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111892212
1-tert-butyl-3-[3-(2-chlorophenyl)propyl]-2-methylguanidine
CID 111547129

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111547288) is 1-tert-butyl-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine;hydroiodide is CCc1ccc(CCN/C(=N/C)NC(C)(C)C)cc1.I.
What is the InChIKey of 1-tert-butyl-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is IVGCBGFXXFFQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3.HI/c1-6-13-7-9-14(10-8-13)11-12-18-15(17-5)19-16(2,3)4;/h7-10H,6,11-12H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 1-tert-butyl-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine;hydroiodide?
1-tert-butyl-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 389.33 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111547288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).