1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

C21H27FIN3O — CID 111639391

IUPAC1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(OC)cc1)NCC1(c2cccc(F)c2)CC1.I
InChIInChI=1S/C21H26FN3O.HI/c1-23-20(24-13-10-16-6-8-19(26-2)9-7-16)25-15-21(11-12-21)17-4-3-5-18(22)14-17;/h3-9,14H,10-13,15H2,1-2H3,(H2,23,24,25);1H
InChIKeyLEHGZNHRWVHDCT-UHFFFAOYSA-N
MW483.37 g/mol
LogP3.89
Rot. Bonds7

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

1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111639391) has the molecular formula C21H27FIN3O and a molecular weight of 483.37 g/mol. Its IUPAC name is 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111639391
Molecular FormulaC21H27FIN3O
Molecular Weight483.37 g/mol
Exact Mass483.12
IUPAC Name1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(OC)cc1)NCC1(c2cccc(F)c2)CC1.I
InChIInChI=1S/C21H26FN3O.HI/c1-23-20(24-13-10-16-6-8-19(26-2)9-7-16)25-15-21(11-12-21)17-4-3-5-18(22)14-17;/h3-9,14H,10-13,15H2,1-2H3,(H2,23,24,25);1H
InChIKeyLEHGZNHRWVHDCT-UHFFFAOYSA-N
XLogP3.89
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.37
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111638310
N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111638323
2-[4-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111639578
N-[4-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111639557
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111213398
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111169363
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111639181
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111638161
1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111169667
1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
CID 111638535
methyl 3-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111639230
1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 111638536

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111639391) is 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1ccc(OC)cc1)NCC1(c2cccc(F)c2)CC1.I.
What is the InChIKey of 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is LEHGZNHRWVHDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O.HI/c1-23-20(24-13-10-16-6-8-19(26-2)9-7-16)25-15-21(11-12-21)17-4-3-5-18(22)14-17;/h3-9,14H,10-13,15H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 483.37 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111639391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).