1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide

C22H29FIN3O2 — CID 111638161

IUPAC1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(OCCOC)cc1)NCC1(c2cccc(F)c2)CC1.I
InChIInChI=1S/C22H28FN3O2.HI/c1-24-21(25-15-17-6-8-20(9-7-17)28-13-12-27-2)26-16-22(10-11-22)18-4-3-5-19(23)14-18;/h3-9,14H,10-13,15-16H2,1-2H3,(H2,24,25,26);1H
InChIKeyOUDRHFKHCPNEAQ-UHFFFAOYSA-N
MW513.40 g/mol
LogP3.87
Rot. Bonds9

About 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide

1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111638161) has the molecular formula C22H29FIN3O2 and a molecular weight of 513.40 g/mol. Its IUPAC name is 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111638161
Molecular FormulaC22H29FIN3O2
Molecular Weight513.40 g/mol
Exact Mass513.13
IUPAC Name1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(OCCOC)cc1)NCC1(c2cccc(F)c2)CC1.I
InChIInChI=1S/C22H28FN3O2.HI/c1-24-21(25-15-17-6-8-20(9-7-17)28-13-12-27-2)26-16-22(10-11-22)18-4-3-5-19(23)14-18;/h3-9,14H,10-13,15-16H2,1-2H3,(H2,24,25,26);1H
InChIKeyOUDRHFKHCPNEAQ-UHFFFAOYSA-N
XLogP3.87
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.40
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-fluorophenyl)cyclopropyl]methyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111638172
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111638563
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111639391
2-[4-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111639578
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
CID 111639047
4-[[[N-[[1-(3-fluorophenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874702
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111639195
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine
CID 111638996
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 111639048
N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111638323
N-ethyl-3-[[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111638338
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111638448

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 111638161) is 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccc(OCCOC)cc1)NCC1(c2cccc(F)c2)CC1.I.
What is the InChIKey of 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is OUDRHFKHCPNEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O2.HI/c1-24-21(25-15-17-6-8-20(9-7-17)28-13-12-27-2)26-16-22(10-11-22)18-4-3-5-19(23)14-18;/h3-9,14H,10-13,15-16H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide?
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 513.40 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111638161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).