1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide

C18H28IN5O — CID 111606064

IUPAC1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1-n1ccnc1)NCC(C)(C)OC.I
InChIInChI=1S/C18H27N5O.HI/c1-5-20-17(22-13-18(2,3)24-4)21-12-15-8-6-7-9-16(15)23-11-10-19-14-23;/h6-11,14H,5,12-13H2,1-4H3,(H2,20,21,22);1H
InChIKeyIESQUVGSJOAHLV-UHFFFAOYSA-N
MW457.36 g/mol
LogP2.97
Rot. Bonds7

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

1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide (PubChem CID 111606064) has the molecular formula C18H28IN5O and a molecular weight of 457.36 g/mol. Its IUPAC name is 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
PubChem CID111606064
Molecular FormulaC18H28IN5O
Molecular Weight457.36 g/mol
Exact Mass457.13
IUPAC Name1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1-n1ccnc1)NCC(C)(C)OC.I
InChIInChI=1S/C18H27N5O.HI/c1-5-20-17(22-13-18(2,3)24-4)21-12-15-8-6-7-9-16(15)23-11-10-19-14-23;/h6-11,14H,5,12-13H2,1-4H3,(H2,20,21,22);1H
InChIKeyIESQUVGSJOAHLV-UHFFFAOYSA-N
XLogP2.97
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.36
LogP ≤ 52.97
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-tert-butyl-3-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 110967209
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-(2-methoxyphenoxy)propyl]guanidine
CID 111682502
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(2-methylphenyl)methyl]guanidine
CID 111607071
1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111864605
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]guanidine
CID 111623276
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111607852
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111607064
1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111590790
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine
CID 111607065

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide (CID 111606064) is 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1-n1ccnc1)NCC(C)(C)OC.I.
What is the InChIKey of 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide?
The InChIKey is IESQUVGSJOAHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O.HI/c1-5-20-17(22-13-18(2,3)24-4)21-12-15-8-6-7-9-16(15)23-11-10-19-14-23;/h6-11,14H,5,12-13H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide?
1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide has a molecular weight of 457.36 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111606064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).