1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C26H35IN6O — CID 111797116

IUPAC1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN1CCOCC1)NCc1nccn1Cc1ccccc1.I
InChIInChI=1S/C26H34N6O.HI/c1-2-27-26(30-19-25-28-12-13-32(25)20-22-8-4-3-5-9-22)29-18-23-10-6-7-11-24(23)21-31-14-16-33-17-15-31;/h3-13H,2,14-21H2,1H3,(H2,27,29,30);1H
InChIKeyLGEGDLOKSVPTKB-UHFFFAOYSA-N
MW574.51 g/mol
LogP3.64
Rot. Bonds9

About 1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111797116) has the molecular formula C26H35IN6O and a molecular weight of 574.51 g/mol. Its IUPAC name is 1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111797116
Molecular FormulaC26H35IN6O
Molecular Weight574.51 g/mol
Exact Mass574.19
IUPAC Name1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN1CCOCC1)NCc1nccn1Cc1ccccc1.I
InChIInChI=1S/C26H34N6O.HI/c1-2-27-26(30-19-25-28-12-13-32(25)20-22-8-4-3-5-9-22)29-18-23-10-6-7-11-24(23)21-31-14-16-33-17-15-31;/h3-13H,2,14-21H2,1H3,(H2,27,29,30);1H
InChIKeyLGEGDLOKSVPTKB-UHFFFAOYSA-N
XLogP3.64
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.51
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(1-benzylimidazol-2-yl)methyl]-2-[(2-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111792919
1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015751
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110987017
1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine
CID 111794142
N-[2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111375164
1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111373892
1-ethyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111374424
1-[2-(dimethylamino)-3-phenylpropyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111375145
1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111797180
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374428
1-butyl-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151367
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374243

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111797116) is 1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CN1CCOCC1)NCc1nccn1Cc1ccccc1.I.
What is the InChIKey of 1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is LGEGDLOKSVPTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O.HI/c1-2-27-26(30-19-25-28-12-13-32(25)20-22-8-4-3-5-9-22)29-18-23-10-6-7-11-24(23)21-31-14-16-33-17-15-31;/h3-13H,2,14-21H2,1H3,(H2,27,29,30);1H.
What are the key properties of 1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 574.51 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111797116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).