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

C19H32FIN4O — CID 111652249

IUPAC1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCN(C)CCCOC)NCC1(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C19H31FN4O.HI/c1-21-18(22-11-13-24(2)12-4-14-25-3)23-15-19(9-10-19)16-5-7-17(20)8-6-16;/h5-8H,4,9-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyQACDGDXGLCEGIH-UHFFFAOYSA-N
MW478.39 g/mol
LogP2.61
Rot. Bonds10

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

1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111652249) has the molecular formula C19H32FIN4O and a molecular weight of 478.39 g/mol. Its IUPAC name is 1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
PubChem CID111652249
Molecular FormulaC19H32FIN4O
Molecular Weight478.39 g/mol
Exact Mass478.16
IUPAC Name1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCN(C)CCCOC)NCC1(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C19H31FN4O.HI/c1-21-18(22-11-13-24(2)12-4-14-25-3)23-15-19(9-10-19)16-5-7-17(20)8-6-16;/h5-8H,4,9-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyQACDGDXGLCEGIH-UHFFFAOYSA-N
XLogP2.61
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.39
LogP ≤ 52.61
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-(4-fluorophenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110976132
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111405500
1-[(4-fluorophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111650895
2-(4-fluorophenyl)-N-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111652307
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-propylguanidine
CID 111228209
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111651959
1-(2-methoxyethyl)-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 75532561
1-[2-(4-fluorophenyl)ethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111228804
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111650910
2-[(4-fluorophenyl)methyl]-3-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111650941
1-[2-[ethyl(methyl)amino]ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111652347
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111650761

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide (CID 111652249) is 1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCN(C)CCCOC)NCC1(c2ccc(F)cc2)CC1.I.
What is the InChIKey of 1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is QACDGDXGLCEGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN4O.HI/c1-21-18(22-11-13-24(2)12-4-14-25-3)23-15-19(9-10-19)16-5-7-17(20)8-6-16;/h5-8H,4,9-15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 478.39 g/mol, XLogP of 2.61, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111652249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).