1-(3-benzylsulfonylpropyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide

C21H29FIN3O3S — CID 111681123

IUPAC1-(3-benzylsulfonylpropyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCS(=O)(=O)Cc1ccccc1)NCC(C)Oc1cccc(F)c1.I
InChIInChI=1S/C21H28FN3O3S.HI/c1-17(28-20-11-6-10-19(22)14-20)15-25-21(23-2)24-12-7-13-29(26,27)16-18-8-4-3-5-9-18;/h3-6,8-11,14,17H,7,12-13,15-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyKRVFCRSJTSNEGP-UHFFFAOYSA-N
MW549.45 g/mol
LogP3.38
Rot. Bonds10

About 1-(3-benzylsulfonylpropyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide

1-(3-benzylsulfonylpropyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111681123) has the molecular formula C21H29FIN3O3S and a molecular weight of 549.45 g/mol. Its IUPAC name is 1-(3-benzylsulfonylpropyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-benzylsulfonylpropyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
PubChem CID111681123
Molecular FormulaC21H29FIN3O3S
Molecular Weight549.45 g/mol
Exact Mass549.10
IUPAC Name1-(3-benzylsulfonylpropyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCS(=O)(=O)Cc1ccccc1)NCC(C)Oc1cccc(F)c1.I
InChIInChI=1S/C21H28FN3O3S.HI/c1-17(28-20-11-6-10-19(22)14-20)15-25-21(23-2)24-12-7-13-29(26,27)16-18-8-4-3-5-9-18;/h3-6,8-11,14,17H,7,12-13,15-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyKRVFCRSJTSNEGP-UHFFFAOYSA-N
XLogP3.38
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.45
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(3-fluorophenoxy)propyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111681420
1-benzyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111492793
1-[2-(benzenesulfonamido)ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111681328
1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylpropyl)guanidine
CID 111181073
1-[3-(dimethylamino)propyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111681479
N-benzyl-3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111681311
methyl 7-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111681436
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111681813
1-(3-benzylsulfonylpropyl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659247
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111685333
1-(2-ethoxyethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682003
methyl 3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111680931

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylsulfonylpropyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3-benzylsulfonylpropyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide (CID 111681123) is 1-(3-benzylsulfonylpropyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-benzylsulfonylpropyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3-benzylsulfonylpropyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCS(=O)(=O)Cc1ccccc1)NCC(C)Oc1cccc(F)c1.I.
What is the InChIKey of 1-(3-benzylsulfonylpropyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is KRVFCRSJTSNEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3S.HI/c1-17(28-20-11-6-10-19(22)14-20)15-25-21(23-2)24-12-7-13-29(26,27)16-18-8-4-3-5-9-18;/h3-6,8-11,14,17H,7,12-13,15-16H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-(3-benzylsulfonylpropyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
1-(3-benzylsulfonylpropyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 549.45 g/mol, XLogP of 3.38, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylsulfonylpropyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111681123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).