1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide

C21H34FIN4O — CID 111004080

IUPAC1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1F)NCC1(N2CCOCC2)CCCCC1.I
InChIInChI=1S/C21H33FN4O.HI/c1-23-20(24-12-9-18-7-3-4-8-19(18)22)25-17-21(10-5-2-6-11-21)26-13-15-27-16-14-26;/h3-4,7-8H,2,5-6,9-17H2,1H3,(H2,23,24,25);1H
InChIKeyWPNKFKJQPKRXFI-UHFFFAOYSA-N
MW504.43 g/mol
LogP3.19
Rot. Bonds6

About 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide

1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111004080) has the molecular formula C21H34FIN4O and a molecular weight of 504.43 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
PubChem CID111004080
Molecular FormulaC21H34FIN4O
Molecular Weight504.43 g/mol
Exact Mass504.18
IUPAC Name1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1F)NCC1(N2CCOCC2)CCCCC1.I
InChIInChI=1S/C21H33FN4O.HI/c1-23-20(24-12-9-18-7-3-4-8-19(18)22)25-17-21(10-5-2-6-11-21)26-13-15-27-16-14-26;/h3-4,7-8H,2,5-6,9-17H2,1H3,(H2,23,24,25);1H
InChIKeyWPNKFKJQPKRXFI-UHFFFAOYSA-N
XLogP3.19
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.43
LogP ≤ 53.19
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-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111004484
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111004328
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111004018
1-[3-(4-hydroxyphenyl)propyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111791238
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111362299
2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(2-nitrophenyl)methyl]guanidine
CID 111003831
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111362046
3-methyl-N-[2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111004431
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111759829
2-methyl-1-(2-methylsulfonylethyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111003488
1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111990276
2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689580

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide (CID 111004080) is 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide is C/N=C(\NCCc1ccccc1F)NCC1(N2CCOCC2)CCCCC1.I.
What is the InChIKey of 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?
The InChIKey is WPNKFKJQPKRXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FN4O.HI/c1-23-20(24-12-9-18-7-3-4-8-19(18)22)25-17-21(10-5-2-6-11-21)26-13-15-27-16-14-26;/h3-4,7-8H,2,5-6,9-17H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 504.43 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111004080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).