1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide

C21H32FIN6O2 — CID 111658339

IUPAC1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2)c(F)c1)NCC(C)(O)CN1CCOCC1.I
InChIInChI=1S/C21H31FN6O2.HI/c1-3-24-20(26-14-21(2,29)15-27-8-10-30-11-9-27)25-13-17-4-5-19(18(22)12-17)28-7-6-23-16-28;/h4-7,12,16,29H,3,8-11,13-15H2,1-2H3,(H2,24,25,26);1H
InChIKeyWZITTWSGMGAXSH-UHFFFAOYSA-N
MW546.43 g/mol
LogP1.77
Rot. Bonds8

About 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide

1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111658339) has the molecular formula C21H32FIN6O2 and a molecular weight of 546.43 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111658339
Molecular FormulaC21H32FIN6O2
Molecular Weight546.43 g/mol
Exact Mass546.16
IUPAC Name1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2)c(F)c1)NCC(C)(O)CN1CCOCC1.I
InChIInChI=1S/C21H31FN6O2.HI/c1-3-24-20(26-14-21(2,29)15-27-8-10-30-11-9-27)25-13-17-4-5-19(18(22)12-17)28-7-6-23-16-28;/h4-7,12,16,29H,3,8-11,13-15H2,1-2H3,(H2,24,25,26);1H
InChIKeyWZITTWSGMGAXSH-UHFFFAOYSA-N
XLogP1.77
TPSA86.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.43
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)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-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111658682
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111658093
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-methylpropyl)guanidine
CID 111180375
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111658983
1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-pentylguanidine;hydroiodide
CID 111129985
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111658313
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine
CID 111535010
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111658258
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111658095
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine
CID 111595013
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine
CID 111261217

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111658339) is 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(-n2ccnc2)c(F)c1)NCC(C)(O)CN1CCOCC1.I.
What is the InChIKey of 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is WZITTWSGMGAXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN6O2.HI/c1-3-24-20(26-14-21(2,29)15-27-8-10-30-11-9-27)25-13-17-4-5-19(18(22)12-17)28-7-6-23-16-28;/h4-7,12,16,29H,3,8-11,13-15H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide?
1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 546.43 g/mol, XLogP of 1.77, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111658339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).