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

C13H21I2N3O — CID 120770579

IUPAC1-tert-butyl-2-[2-(4-iodophenoxy)ethyl]guanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/CCOc1ccc(I)cc1.I
InChIInChI=1S/C13H20IN3O.HI/c1-13(2,3)17-12(15)16-8-9-18-11-6-4-10(14)5-7-11;/h4-7H,8-9H2,1-3H3,(H3,15,16,17);1H
InChIKeySZUPVVNWKSYWCX-UHFFFAOYSA-N
MW489.14 g/mol
LogP2.99
Rot. Bonds4

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

1-tert-butyl-2-[2-(4-iodophenoxy)ethyl]guanidine;hydroiodide (PubChem CID 120770579) has the molecular formula C13H21I2N3O and a molecular weight of 489.14 g/mol. Its IUPAC name is 1-tert-butyl-2-[2-(4-iodophenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-[2-(4-iodophenoxy)ethyl]guanidine;hydroiodide
PubChem CID120770579
Molecular FormulaC13H21I2N3O
Molecular Weight489.14 g/mol
Exact Mass488.98
IUPAC Name1-tert-butyl-2-[2-(4-iodophenoxy)ethyl]guanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/CCOc1ccc(I)cc1.I
InChIInChI=1S/C13H20IN3O.HI/c1-13(2,3)17-12(15)16-8-9-18-11-6-4-10(14)5-7-11;/h4-7H,8-9H2,1-3H3,(H3,15,16,17);1H
InChIKeySZUPVVNWKSYWCX-UHFFFAOYSA-N
XLogP2.99
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.14
LogP ≤ 52.99
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'}

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Related Compounds

1-tert-butyl-2-[2-(4-methylphenoxy)ethyl]guanidine
CID 111026835
1-tert-butyl-2-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111036212
1-tert-butyl-2-[2-(3,4-difluorophenoxy)ethyl]guanidine
CID 111806182
1-tert-butyl-2-(3-phenoxypropyl)guanidine
CID 55068831
2-[2-(3-bromophenoxy)ethyl]-1-tert-butylguanidine
CID 111078161
1-tert-butyl-2-[2-(2,4-difluorophenoxy)ethyl]guanidine
CID 111752181
1-tert-butyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine
CID 111089683
2-[2-(4-tert-butylphenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111032367
1-(4-methylphenyl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111073048
2-[2-(4-tert-butylphenoxy)ethyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111032388
2-[2-(4-methoxyphenoxy)ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111036195
2-[2-(4-bromophenoxy)ethyl]-1-(4-methylphenyl)guanidine
CID 111088991

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[2-(4-iodophenoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-[2-(4-iodophenoxy)ethyl]guanidine;hydroiodide (CID 120770579) is 1-tert-butyl-2-[2-(4-iodophenoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-[2-(4-iodophenoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-[2-(4-iodophenoxy)ethyl]guanidine;hydroiodide is CC(C)(C)N/C(N)=N/CCOc1ccc(I)cc1.I.
What is the InChIKey of 1-tert-butyl-2-[2-(4-iodophenoxy)ethyl]guanidine;hydroiodide?
The InChIKey is SZUPVVNWKSYWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20IN3O.HI/c1-13(2,3)17-12(15)16-8-9-18-11-6-4-10(14)5-7-11;/h4-7H,8-9H2,1-3H3,(H3,15,16,17);1H.
What are the key properties of 1-tert-butyl-2-[2-(4-iodophenoxy)ethyl]guanidine;hydroiodide?
1-tert-butyl-2-[2-(4-iodophenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 489.14 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[2-(4-iodophenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 120770579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).