1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide

C15H26FIN4O — CID 110974222

IUPAC1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOC)NCc1ccc(N(C)C)c(F)c1.I
InChIInChI=1S/C15H25FN4O.HI/c1-17-15(18-8-5-9-21-4)19-11-12-6-7-14(20(2)3)13(16)10-12;/h6-7,10H,5,8-9,11H2,1-4H3,(H2,17,18,19);1H
InChIKeyVSBMOUPWWWXVDN-UHFFFAOYSA-N
MW424.30 g/mol
LogP2.21
Rot. Bonds7

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

1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide (PubChem CID 110974222) has the molecular formula C15H26FIN4O and a molecular weight of 424.30 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
PubChem CID110974222
Molecular FormulaC15H26FIN4O
Molecular Weight424.30 g/mol
Exact Mass424.11
IUPAC Name1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOC)NCc1ccc(N(C)C)c(F)c1.I
InChIInChI=1S/C15H25FN4O.HI/c1-17-15(18-8-5-9-21-4)19-11-12-6-7-14(20(2)3)13(16)10-12;/h6-7,10H,5,8-9,11H2,1-4H3,(H2,17,18,19);1H
InChIKeyVSBMOUPWWWXVDN-UHFFFAOYSA-N
XLogP2.21
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 52.21
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-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111547928
1-butyl-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
CID 111150855
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111400114
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245370
1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111544467
1-[(3-fluoro-4-methylphenyl)methyl]-3-(5-methoxypentyl)-2-methylguanidine
CID 111846547
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109460452
1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110976727
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111417014
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975205
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111940767
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111718552

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide (CID 110974222) is 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide is C/N=C(\NCCCOC)NCc1ccc(N(C)C)c(F)c1.I.
What is the InChIKey of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide?
The InChIKey is VSBMOUPWWWXVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FN4O.HI/c1-17-15(18-8-5-9-21-4)19-11-12-6-7-14(20(2)3)13(16)10-12;/h6-7,10H,5,8-9,11H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide?
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide has a molecular weight of 424.30 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110974222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).