2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide

C21H34IN5O — CID 109493104

IUPAC2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(C(C)(C)C)cc1)NCCCn1ccnc1.I
InChIInChI=1S/C21H33N5O.HI/c1-5-23-20(24-11-6-13-26-14-12-22-16-26)25-15-19(27)17-7-9-18(10-8-17)21(2,3)4;/h7-10,12,14,16,19,27H,5-6,11,13,15H2,1-4H3,(H2,23,24,25);1H
InChIKeyBXHXHBDWFNMIHQ-UHFFFAOYSA-N
MW499.44 g/mol
LogP3.48
Rot. Bonds8

About 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide

2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 109493104) has the molecular formula C21H34IN5O and a molecular weight of 499.44 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID109493104
Molecular FormulaC21H34IN5O
Molecular Weight499.44 g/mol
Exact Mass499.18
IUPAC Name2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(C(C)(C)C)cc1)NCCCn1ccnc1.I
InChIInChI=1S/C21H33N5O.HI/c1-5-23-20(24-11-6-13-26-14-12-22-16-26)25-15-19(27)17-7-9-18(10-8-17)21(2,3)4;/h7-10,12,14,16,19,27H,5-6,11,13,15H2,1-4H3,(H2,23,24,25);1H
InChIKeyBXHXHBDWFNMIHQ-UHFFFAOYSA-N
XLogP3.48
TPSA74.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide
CID 109493155
2-[2-(4-tert-butylphenyl)ethyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide
CID 111892068
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-(3-imidazol-1-ylpropyl)guanidine
CID 109417756
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine
CID 109493290
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 109493238
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 109493110
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(5-methoxypentyl)guanidine
CID 109492952
1-ethyl-3-(3-imidazol-1-ylpropyl)-2-propylguanidine
CID 111228481
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 109493183
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethylguanidine
CID 109492991
1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(4-methylphenyl)propyl]guanidine
CID 111622322
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109493214

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide (CID 109493104) is 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccc(C(C)(C)C)cc1)NCCCn1ccnc1.I.
What is the InChIKey of 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is BXHXHBDWFNMIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O.HI/c1-5-23-20(24-11-6-13-26-14-12-22-16-26)25-15-19(27)17-7-9-18(10-8-17)21(2,3)4;/h7-10,12,14,16,19,27H,5-6,11,13,15H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide?
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 499.44 g/mol, XLogP of 3.48, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109493104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).