1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide

C21H30FIN4O — CID 111681899

IUPAC1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(CN(C)C)cc1)NCC(C)Oc1cccc(F)c1.I
InChIInChI=1S/C21H29FN4O.HI/c1-16(27-20-7-5-6-19(22)12-20)13-24-21(23-2)25-14-17-8-10-18(11-9-17)15-26(3)4;/h5-12,16H,13-15H2,1-4H3,(H2,23,24,25);1H
InChIKeyYLRGXLIQTSUFAM-UHFFFAOYSA-N
MW500.40 g/mol
LogP3.64
Rot. Bonds8

About 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide

1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111681899) has the molecular formula C21H30FIN4O and a molecular weight of 500.40 g/mol. Its IUPAC name is 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
PubChem CID111681899
Molecular FormulaC21H30FIN4O
Molecular Weight500.40 g/mol
Exact Mass500.14
IUPAC Name1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(CN(C)C)cc1)NCC(C)Oc1cccc(F)c1.I
InChIInChI=1S/C21H29FN4O.HI/c1-16(27-20-7-5-6-19(22)12-20)13-24-21(23-2)25-14-17-8-10-18(11-9-17)15-26(3)4;/h5-12,16H,13-15H2,1-4H3,(H2,23,24,25);1H
InChIKeyYLRGXLIQTSUFAM-UHFFFAOYSA-N
XLogP3.64
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.40
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(3-fluorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111503140
1-benzyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111492793
1-[2-(3-fluorophenoxy)propyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111681528
1-[(4-cyanophenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111681671
methyl N-[4-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111681647
1-[3-(dimethylamino)propyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111681479
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111681804
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111502904
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111680905
N-benzyl-3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111681311
1-[(3-cyanophenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111681534
1-[2-(3-fluorophenoxy)propyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111681525

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide (CID 111681899) is 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccc(CN(C)C)cc1)NCC(C)Oc1cccc(F)c1.I.
What is the InChIKey of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is YLRGXLIQTSUFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O.HI/c1-16(27-20-7-5-6-19(22)12-20)13-24-21(23-2)25-14-17-8-10-18(11-9-17)15-26(3)4;/h5-12,16H,13-15H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 500.40 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111681899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).