1-tert-butyl-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide

C16H28IN3O3 — CID 111806571

IUPAC1-tert-butyl-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCOc1cc(OC)c(CC/N=C(\N)NC(C)(C)C)c(OC)c1.I
InChIInChI=1S/C16H27N3O3.HI/c1-16(2,3)19-15(17)18-8-7-12-13(21-5)9-11(20-4)10-14(12)22-6;/h9-10H,7-8H2,1-6H3,(H3,17,18,19);1H
InChIKeyYBPJDTBIOSVTNR-UHFFFAOYSA-N
MW437.32 g/mol
LogP2.58
Rot. Bonds6

About 1-tert-butyl-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide

1-tert-butyl-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111806571) has the molecular formula C16H28IN3O3 and a molecular weight of 437.32 g/mol. Its IUPAC name is 1-tert-butyl-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111806571
Molecular FormulaC16H28IN3O3
Molecular Weight437.32 g/mol
Exact Mass437.12
IUPAC Name1-tert-butyl-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCOc1cc(OC)c(CC/N=C(\N)NC(C)(C)C)c(OC)c1.I
InChIInChI=1S/C16H27N3O3.HI/c1-16(2,3)19-15(17)18-8-7-12-13(21-5)9-11(20-4)10-14(12)22-6;/h9-10H,7-8H2,1-6H3,(H3,17,18,19);1H
InChIKeyYBPJDTBIOSVTNR-UHFFFAOYSA-N
XLogP2.58
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.32
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-methylphenyl)-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111806543
1-(3,5-dimethylphenyl)-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine
CID 111806552
1-tert-butyl-2-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 110912009
2-propyl-1-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111806555
1-tert-butyl-2-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111036212
N'-[2-(2,4,6-trimethoxyphenyl)ethyl]morpholine-4-carboximidamide;hydroiodide
CID 111806509
N'-[2-(2,4,6-trimethoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111806545
2-hexyl-1-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine
CID 111806574
1-tert-butyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111058383
1-tert-butyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110912175
1-tert-butyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111813379
1-tert-butyl-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]guanidine
CID 111088841

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide (CID 111806571) is 1-tert-butyl-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide is COc1cc(OC)c(CC/N=C(\N)NC(C)(C)C)c(OC)c1.I.
What is the InChIKey of 1-tert-butyl-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is YBPJDTBIOSVTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3.HI/c1-16(2,3)19-15(17)18-8-7-12-13(21-5)9-11(20-4)10-14(12)22-6;/h9-10H,7-8H2,1-6H3,(H3,17,18,19);1H.
What are the key properties of 1-tert-butyl-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
1-tert-butyl-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 437.32 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111806571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).