1-tert-butyl-3-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide

C17H26IN5 — CID 110967209

IUPAC1-tert-butyl-3-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1-n1ccnc1)NC(C)(C)C.I
InChIInChI=1S/C17H25N5.HI/c1-5-19-16(21-17(2,3)4)20-12-14-8-6-7-9-15(14)22-11-10-18-13-22;/h6-11,13H,5,12H2,1-4H3,(H2,19,20,21);1H
InChIKeyAMFROIMABSOHCC-UHFFFAOYSA-N
MW427.33 g/mol
LogP3.34
Rot. Bonds4

About 1-tert-butyl-3-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide

1-tert-butyl-3-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 110967209) has the molecular formula C17H26IN5 and a molecular weight of 427.33 g/mol. Its IUPAC name is 1-tert-butyl-3-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-3-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide
PubChem CID110967209
Molecular FormulaC17H26IN5
Molecular Weight427.33 g/mol
Exact Mass427.12
IUPAC Name1-tert-butyl-3-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1-n1ccnc1)NC(C)(C)C.I
InChIInChI=1S/C17H25N5.HI/c1-5-19-16(21-17(2,3)4)20-12-14-8-6-7-9-15(14)22-11-10-18-13-22;/h6-11,13H,5,12H2,1-4H3,(H2,19,20,21);1H
InChIKeyAMFROIMABSOHCC-UHFFFAOYSA-N
XLogP3.34
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-tert-butyl-3-ethyl-2-[(2-imidazol-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 119116062
1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111606064
1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110976640
1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111313961
1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111410698
1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111864605
1-tert-butyl-3-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
CID 110965621
1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972951
1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317137
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]guanidine
CID 111623276
1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111590790
1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]guanidine
CID 111682502

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-3-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide (CID 110967209) is 1-tert-butyl-3-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-3-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-3-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1-n1ccnc1)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-3-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is AMFROIMABSOHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5.HI/c1-5-19-16(21-17(2,3)4)20-12-14-8-6-7-9-15(14)22-11-10-18-13-22;/h6-11,13H,5,12H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-tert-butyl-3-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide?
1-tert-butyl-3-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 427.33 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110967209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).