1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylpropyl)guanidine;hydroiodide

C18H28IN5 — CID 111178085

IUPAC1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cn2ccnc2)cc1)NCC(C)C.I
InChIInChI=1S/C18H27N5.HI/c1-4-20-18(21-11-15(2)3)22-12-16-5-7-17(8-6-16)13-23-10-9-19-14-23;/h5-10,14-15H,4,11-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyFGHWVDSKISRZBN-UHFFFAOYSA-N
MW441.36 g/mol
LogP3.26
Rot. Bonds7

About 1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylpropyl)guanidine;hydroiodide

1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111178085) has the molecular formula C18H28IN5 and a molecular weight of 441.36 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111178085
Molecular FormulaC18H28IN5
Molecular Weight441.36 g/mol
Exact Mass441.14
IUPAC Name1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cn2ccnc2)cc1)NCC(C)C.I
InChIInChI=1S/C18H27N5.HI/c1-4-20-18(21-11-15(2)3)22-12-16-5-7-17(8-6-16)13-23-10-9-19-14-23;/h5-10,14-15H,4,11-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyFGHWVDSKISRZBN-UHFFFAOYSA-N
XLogP3.26
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 53.26
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

1,3-diethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110916069
1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109492667
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111691331
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 109493238
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111683936
1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609773
1-(2-ethoxyethyl)-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111896453
1-ethyl-3-(2-ethylbutyl)-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111891915
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 109417242
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-phenylpropyl)guanidine
CID 111342919
1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-methylpropyl)guanidine
CID 111180375
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111354120

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylpropyl)guanidine;hydroiodide (CID 111178085) is 1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(Cn2ccnc2)cc1)NCC(C)C.I.
What is the InChIKey of 1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is FGHWVDSKISRZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5.HI/c1-4-20-18(21-11-15(2)3)22-12-16-5-7-17(8-6-16)13-23-10-9-19-14-23;/h5-10,14-15H,4,11-13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylpropyl)guanidine;hydroiodide?
1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 441.36 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111178085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).