2-(2-methylprop-2-enyl)-1-(2-phenoxyethyl)guanidine;hydroiodide

C13H20IN3O — CID 111028471

IUPAC2-(2-methylprop-2-enyl)-1-(2-phenoxyethyl)guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCOc1ccccc1.I
InChIInChI=1S/C13H19N3O.HI/c1-11(2)10-16-13(14)15-8-9-17-12-6-4-3-5-7-12;/h3-7H,1,8-10H2,2H3,(H3,14,15,16);1H
InChIKeySOZFJCXQCVEHBZ-UHFFFAOYSA-N
MW361.23 g/mol
LogP2.16
Rot. Bonds6

About 2-(2-methylprop-2-enyl)-1-(2-phenoxyethyl)guanidine;hydroiodide

2-(2-methylprop-2-enyl)-1-(2-phenoxyethyl)guanidine;hydroiodide (PubChem CID 111028471) has the molecular formula C13H20IN3O and a molecular weight of 361.23 g/mol. Its IUPAC name is 2-(2-methylprop-2-enyl)-1-(2-phenoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-methylprop-2-enyl)-1-(2-phenoxyethyl)guanidine;hydroiodide
PubChem CID111028471
Molecular FormulaC13H20IN3O
Molecular Weight361.23 g/mol
Exact Mass361.07
IUPAC Name2-(2-methylprop-2-enyl)-1-(2-phenoxyethyl)guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCOc1ccccc1.I
InChIInChI=1S/C13H19N3O.HI/c1-11(2)10-16-13(14)15-8-9-17-12-6-4-3-5-7-12;/h3-7H,1,8-10H2,2H3,(H3,14,15,16);1H
InChIKeySOZFJCXQCVEHBZ-UHFFFAOYSA-N
XLogP2.16
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.23
LogP ≤ 52.16
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-tert-butylphenoxy)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111578642
1-[2-(3,4-difluorophenoxy)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111806160
1-[3-(2,6-dimethylphenoxy)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111079714
1-(2-phenoxyethyl)-2-(2-phenylethyl)guanidine;hydroiodide
CID 111028419
N-benzyl-3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111092317
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111028429
1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111099443
1-[2-[benzyl(methyl)amino]ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111078755
1-[2-(2,6-difluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111060744
1-[4-(N-methylanilino)butyl]-2-(2-methylprop-2-enyl)guanidine
CID 111078637
1-[2-(4-fluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111025566
1-[2-(4-chlorophenoxy)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide
CID 111032317

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enyl)-1-(2-phenoxyethyl)guanidine;hydroiodide?
The IUPAC name of 2-(2-methylprop-2-enyl)-1-(2-phenoxyethyl)guanidine;hydroiodide (CID 111028471) is 2-(2-methylprop-2-enyl)-1-(2-phenoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(2-methylprop-2-enyl)-1-(2-phenoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 2-(2-methylprop-2-enyl)-1-(2-phenoxyethyl)guanidine;hydroiodide is C=C(C)C/N=C(\N)NCCOc1ccccc1.I.
What is the InChIKey of 2-(2-methylprop-2-enyl)-1-(2-phenoxyethyl)guanidine;hydroiodide?
The InChIKey is SOZFJCXQCVEHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O.HI/c1-11(2)10-16-13(14)15-8-9-17-12-6-4-3-5-7-12;/h3-7H,1,8-10H2,2H3,(H3,14,15,16);1H.
What are the key properties of 2-(2-methylprop-2-enyl)-1-(2-phenoxyethyl)guanidine;hydroiodide?
2-(2-methylprop-2-enyl)-1-(2-phenoxyethyl)guanidine;hydroiodide has a molecular weight of 361.23 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enyl)-1-(2-phenoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111028471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).