1-ethyl-2-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide

C15H26IN3 — CID 111549226

IUPAC1-ethyl-2-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
SMILESCCN/C(N)=N/CCCc1ccc(C(C)C)cc1.I
InChIInChI=1S/C15H25N3.HI/c1-4-17-15(16)18-11-5-6-13-7-9-14(10-8-13)12(2)3;/h7-10,12H,4-6,11H2,1-3H3,(H3,16,17,18);1H
InChIKeyWPUHVPHQQQUUMF-UHFFFAOYSA-N
MW375.30 g/mol
LogP3.28
Rot. Bonds6

About 1-ethyl-2-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide

1-ethyl-2-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide (PubChem CID 111549226) has the molecular formula C15H26IN3 and a molecular weight of 375.30 g/mol. Its IUPAC name is 1-ethyl-2-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
PubChem CID111549226
Molecular FormulaC15H26IN3
Molecular Weight375.30 g/mol
Exact Mass375.12
IUPAC Name1-ethyl-2-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
SMILESCCN/C(N)=N/CCCc1ccc(C(C)C)cc1.I
InChIInChI=1S/C15H25N3.HI/c1-4-17-15(16)18-11-5-6-13-7-9-14(10-8-13)12(2)3;/h7-10,12H,4-6,11H2,1-3H3,(H3,16,17,18);1H
InChIKeyWPUHVPHQQQUUMF-UHFFFAOYSA-N
XLogP3.28
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

2-(2-methylprop-2-enyl)-1-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
CID 111549439
1-(3,4-dimethoxyphenyl)-2-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
CID 111809179
2-[2-(4-propan-2-ylphenyl)ethyl]guanidine;hydrochloride
CID 141469459
1-ethyl-3-(2-ethylsulfonylethyl)-2-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549598
2-[3-(4-hydroxyphenyl)propyl]-1-(3-methylbutyl)guanidine
CID 111816076
1-ethyl-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549261
2-[3-[4-(dimethylamino)phenyl]propyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111067831
2-[3-(4-hydroxyphenyl)propyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111816054
2-[2-(3-chlorophenyl)ethyl]-1-ethylguanidine
CID 111031390
1-hexyl-2-[3-(4-hydroxyphenyl)propyl]guanidine
CID 111816114
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111979839
1-ethyl-2-(7-methyloctyl)guanidine;hydroiodide
CID 111025048

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide (CID 111549226) is 1-ethyl-2-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide is CCN/C(N)=N/CCCc1ccc(C(C)C)cc1.I.
What is the InChIKey of 1-ethyl-2-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide?
The InChIKey is WPUHVPHQQQUUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3.HI/c1-4-17-15(16)18-11-5-6-13-7-9-14(10-8-13)12(2)3;/h7-10,12H,4-6,11H2,1-3H3,(H3,16,17,18);1H.
What are the key properties of 1-ethyl-2-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide?
1-ethyl-2-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide has a molecular weight of 375.30 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111549226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).