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

C17H28IN3 — CID 111549439

IUPAC2-(2-methylprop-2-enyl)-1-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCCc1ccc(C(C)C)cc1.I
InChIInChI=1S/C17H27N3.HI/c1-13(2)12-20-17(18)19-11-5-6-15-7-9-16(10-8-15)14(3)4;/h7-10,14H,1,5-6,11-12H2,2-4H3,(H3,18,19,20);1H
InChIKeyFTCFXUSHPYRBKK-UHFFFAOYSA-N
MW401.34 g/mol
LogP3.84
Rot. Bonds7

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

2-(2-methylprop-2-enyl)-1-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide (PubChem CID 111549439) has the molecular formula C17H28IN3 and a molecular weight of 401.34 g/mol. Its IUPAC name is 2-(2-methylprop-2-enyl)-1-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-methylprop-2-enyl)-1-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
PubChem CID111549439
Molecular FormulaC17H28IN3
Molecular Weight401.34 g/mol
Exact Mass401.13
IUPAC Name2-(2-methylprop-2-enyl)-1-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCCc1ccc(C(C)C)cc1.I
InChIInChI=1S/C17H27N3.HI/c1-13(2)12-20-17(18)19-11-5-6-15-7-9-16(10-8-15)14(3)4;/h7-10,14H,1,5-6,11-12H2,2-4H3,(H3,18,19,20);1H
InChIKeyFTCFXUSHPYRBKK-UHFFFAOYSA-N
XLogP3.84
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 53.84
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-chlorophenyl)propyl]-2-(2-methylprop-2-enyl)guanidine
CID 111094494
1-[2-(4-fluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111025566
1-[2-(4-methylphenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111601681
2-(2-methylprop-2-enyl)-1-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide
CID 111806011
1-ethyl-2-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
CID 111549226
2-(2-methylprop-2-enyl)-1-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111027401
1-[3-(4-chlorophenyl)propyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111094459
1-[2-[4-(dimethylamino)phenyl]ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111089175
2-methyl-N-[3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propyl]propanamide;hydroiodide
CID 109467818
2-(2-methylprop-2-enyl)-1-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111024321
(2S)-2-amino-N-[3-(4-propan-2-ylphenyl)propyl]propanamide
CID 119322585
2-(2-methylprop-2-enyl)-1-(4-propan-2-yloxybutyl)guanidine;hydroiodide
CID 110029234

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enyl)-1-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide?
The IUPAC name of 2-(2-methylprop-2-enyl)-1-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide (CID 111549439) is 2-(2-methylprop-2-enyl)-1-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(2-methylprop-2-enyl)-1-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-(2-methylprop-2-enyl)-1-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide is C=C(C)C/N=C(\N)NCCCc1ccc(C(C)C)cc1.I.
What is the InChIKey of 2-(2-methylprop-2-enyl)-1-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide?
The InChIKey is FTCFXUSHPYRBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3.HI/c1-13(2)12-20-17(18)19-11-5-6-15-7-9-16(10-8-15)14(3)4;/h7-10,14H,1,5-6,11-12H2,2-4H3,(H3,18,19,20);1H.
What are the key properties of 2-(2-methylprop-2-enyl)-1-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide?
2-(2-methylprop-2-enyl)-1-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide has a molecular weight of 401.34 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enyl)-1-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111549439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).