1-tert-butyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]guanidine;hydroiodide

C15H26IN3O3 — CID 111058383

IUPAC1-tert-butyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]guanidine;hydroiodide
SMILESCOc1ccc(OC)c(C(O)C/N=C(\N)NC(C)(C)C)c1.I
InChIInChI=1S/C15H25N3O3.HI/c1-15(2,3)18-14(16)17-9-12(19)11-8-10(20-4)6-7-13(11)21-5;/h6-8,12,19H,9H2,1-5H3,(H3,16,17,18);1H
InChIKeyXNQHTHHPBZMQCA-UHFFFAOYSA-N
MW423.30 g/mol
LogP2.06
Rot. Bonds5

About 1-tert-butyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]guanidine;hydroiodide

1-tert-butyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]guanidine;hydroiodide (PubChem CID 111058383) has the molecular formula C15H26IN3O3 and a molecular weight of 423.30 g/mol. Its IUPAC name is 1-tert-butyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]guanidine;hydroiodide
PubChem CID111058383
Molecular FormulaC15H26IN3O3
Molecular Weight423.30 g/mol
Exact Mass423.10
IUPAC Name1-tert-butyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]guanidine;hydroiodide
SMILESCOc1ccc(OC)c(C(O)C/N=C(\N)NC(C)(C)C)c1.I
InChIInChI=1S/C15H25N3O3.HI/c1-15(2,3)18-14(16)17-9-12(19)11-8-10(20-4)6-7-13(11)21-5;/h6-8,12,19H,9H2,1-5H3,(H3,16,17,18);1H
InChIKeyXNQHTHHPBZMQCA-UHFFFAOYSA-N
XLogP2.06
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 52.06
H-Bond Donors ≤ 53
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

2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-phenylguanidine
CID 110913378
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111058399
1-cyclohexyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]guanidine
CID 111058374
tert-butyl 4-[N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111058415
1-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111378326
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111226828
1-tert-butyl-2-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 110912009
1-tert-butyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111813379
1-(2,5-dimethoxyphenyl)-3-methoxy-3-methylbutan-1-ol
CID 103027520
1-butyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111149521
(1R)-1-(2,5-dimethoxyphenyl)ethane-1,2-diol
CID 51666215
amino-(2,5-dimethoxyphenyl)methanol
CID 116939586

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]guanidine;hydroiodide (CID 111058383) is 1-tert-butyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]guanidine;hydroiodide is COc1ccc(OC)c(C(O)C/N=C(\N)NC(C)(C)C)c1.I.
What is the InChIKey of 1-tert-butyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]guanidine;hydroiodide?
The InChIKey is XNQHTHHPBZMQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3.HI/c1-15(2,3)18-14(16)17-9-12(19)11-8-10(20-4)6-7-13(11)21-5;/h6-8,12,19H,9H2,1-5H3,(H3,16,17,18);1H.
What are the key properties of 1-tert-butyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]guanidine;hydroiodide?
1-tert-butyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]guanidine;hydroiodide has a molecular weight of 423.30 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]guanidine;hydroiodide is sourced from PubChem (CID 111058383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).