1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide

C17H25FIN5O — CID 111235450

IUPAC1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2)c(F)c1)NC(C)COC.I
InChIInChI=1S/C17H24FN5O.HI/c1-4-20-17(22-13(2)11-24-3)21-10-14-5-6-16(15(18)9-14)23-8-7-19-12-23;/h5-9,12-13H,4,10-11H2,1-3H3,(H2,20,21,22);1H
InChIKeyFMVMBSIYRFDQTM-UHFFFAOYSA-N
MW461.32 g/mol
LogP2.72
Rot. Bonds7

About 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide

1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide (PubChem CID 111235450) has the molecular formula C17H25FIN5O and a molecular weight of 461.32 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
PubChem CID111235450
Molecular FormulaC17H25FIN5O
Molecular Weight461.32 g/mol
Exact Mass461.11
IUPAC Name1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2)c(F)c1)NC(C)COC.I
InChIInChI=1S/C17H24FN5O.HI/c1-4-20-17(22-13(2)11-24-3)21-10-14-5-6-16(15(18)9-14)23-8-7-19-12-23;/h5-9,12-13H,4,10-11H2,1-3H3,(H2,20,21,22);1H
InChIKeyFMVMBSIYRFDQTM-UHFFFAOYSA-N
XLogP2.72
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.32
LogP ≤ 52.72
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'}

Analyze 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-methylpropyl)guanidine
CID 111180375
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111237647
1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111234721
1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-pentylguanidine;hydroiodide
CID 111129985
1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine
CID 111868088
1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704421
1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216258
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine
CID 111213727
1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586769
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine
CID 111702327
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111142810
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine
CID 111535010

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide (CID 111235450) is 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(-n2ccnc2)c(F)c1)NC(C)COC.I.
What is the InChIKey of 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The InChIKey is FMVMBSIYRFDQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN5O.HI/c1-4-20-17(22-13(2)11-24-3)21-10-14-5-6-16(15(18)9-14)23-8-7-19-12-23;/h5-9,12-13H,4,10-11H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide has a molecular weight of 461.32 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111235450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).