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

C17H30FIN4O — CID 111547928

IUPAC1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
SMILESCCN(CC)c1ccc(CN/C(=N/C)NCCCOC)cc1F.I
InChIInChI=1S/C17H29FN4O.HI/c1-5-22(6-2)16-9-8-14(12-15(16)18)13-21-17(19-3)20-10-7-11-23-4;/h8-9,12H,5-7,10-11,13H2,1-4H3,(H2,19,20,21);1H
InChIKeyVLNZCVCUTQNHFG-UHFFFAOYSA-N
MW452.36 g/mol
LogP2.99
Rot. Bonds9

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

1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide (PubChem CID 111547928) has the molecular formula C17H30FIN4O and a molecular weight of 452.36 g/mol. Its IUPAC name is 1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
PubChem CID111547928
Molecular FormulaC17H30FIN4O
Molecular Weight452.36 g/mol
Exact Mass452.14
IUPAC Name1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
SMILESCCN(CC)c1ccc(CN/C(=N/C)NCCCOC)cc1F.I
InChIInChI=1S/C17H29FN4O.HI/c1-5-22(6-2)16-9-8-14(12-15(16)18)13-21-17(19-3)20-10-7-11-23-4;/h8-9,12H,5-7,10-11,13H2,1-4H3,(H2,19,20,21);1H
InChIKeyVLNZCVCUTQNHFG-UHFFFAOYSA-N
XLogP2.99
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.36
LogP ≤ 52.99
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-(2-methoxyethyl)-2-methylguanidine
CID 111544467
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110974222
1-[(3-fluoro-4-methylphenyl)methyl]-3-(5-methoxypentyl)-2-methylguanidine
CID 111846547
1-butyl-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
CID 111150855
1-butan-2-yl-3-[[4-(diethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
CID 111545002
1-[[4-(diethylamino)-3-fluorophenyl]methyl]-2-methyl-3-propan-2-ylguanidine
CID 111833103
1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110976727
1-(3-ethoxypropyl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine
CID 111222577
1-(3-methoxypropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 110975071
1-(3-methoxypropyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110973640
1-[(3-bromo-4-methoxyphenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110975390
1-(3-butoxypropyl)-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111833324

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide (CID 111547928) is 1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide is CCN(CC)c1ccc(CN/C(=N/C)NCCCOC)cc1F.I.
What is the InChIKey of 1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide?
The InChIKey is VLNZCVCUTQNHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29FN4O.HI/c1-5-22(6-2)16-9-8-14(12-15(16)18)13-21-17(19-3)20-10-7-11-23-4;/h8-9,12H,5-7,10-11,13H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide?
1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide has a molecular weight of 452.36 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111547928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).