1-(1-ethylsulfonylpiperidin-4-yl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide

C18H30FIN4O3S — CID 111990968

IUPAC1-(1-ethylsulfonylpiperidin-4-yl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
SMILESCCS(=O)(=O)N1CCC(N/C(=N/C)NCC(C)Oc2ccc(F)cc2)CC1.I
InChIInChI=1S/C18H29FN4O3S.HI/c1-4-27(24,25)23-11-9-16(10-12-23)22-18(20-3)21-13-14(2)26-17-7-5-15(19)6-8-17;/h5-8,14,16H,4,9-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyLIBTVNVZIBXINB-UHFFFAOYSA-N
MW528.43 g/mol
LogP2.19
Rot. Bonds7

About 1-(1-ethylsulfonylpiperidin-4-yl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide

1-(1-ethylsulfonylpiperidin-4-yl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111990968) has the molecular formula C18H30FIN4O3S and a molecular weight of 528.43 g/mol. Its IUPAC name is 1-(1-ethylsulfonylpiperidin-4-yl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-ethylsulfonylpiperidin-4-yl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
PubChem CID111990968
Molecular FormulaC18H30FIN4O3S
Molecular Weight528.43 g/mol
Exact Mass528.11
IUPAC Name1-(1-ethylsulfonylpiperidin-4-yl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
SMILESCCS(=O)(=O)N1CCC(N/C(=N/C)NCC(C)Oc2ccc(F)cc2)CC1.I
InChIInChI=1S/C18H29FN4O3S.HI/c1-4-27(24,25)23-11-9-16(10-12-23)22-18(20-3)21-13-14(2)26-17-7-5-15(19)6-8-17;/h5-8,14,16H,4,9-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyLIBTVNVZIBXINB-UHFFFAOYSA-N
XLogP2.19
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.43
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[4-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide
CID 111991657
1-(1-benzylpiperidin-4-yl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111495440
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 109388652
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111678582
1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111994279
1-cyclopropyl-2-methyl-3-(2-phenoxypropyl)guanidine;hydroiodide
CID 111179317
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine
CID 111991365
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111982452
1-cyclopentyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111495739
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 109387501
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111678523
N-cyclopropyl-2-[[ethylamino-[2-(4-fluorophenoxy)propylamino]methylidene]amino]acetamide
CID 111678470

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylsulfonylpiperidin-4-yl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(1-ethylsulfonylpiperidin-4-yl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide (CID 111990968) is 1-(1-ethylsulfonylpiperidin-4-yl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(1-ethylsulfonylpiperidin-4-yl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(1-ethylsulfonylpiperidin-4-yl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide is CCS(=O)(=O)N1CCC(N/C(=N/C)NCC(C)Oc2ccc(F)cc2)CC1.I.
What is the InChIKey of 1-(1-ethylsulfonylpiperidin-4-yl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is LIBTVNVZIBXINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O3S.HI/c1-4-27(24,25)23-11-9-16(10-12-23)22-18(20-3)21-13-14(2)26-17-7-5-15(19)6-8-17;/h5-8,14,16H,4,9-13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-(1-ethylsulfonylpiperidin-4-yl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
1-(1-ethylsulfonylpiperidin-4-yl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 528.43 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylsulfonylpiperidin-4-yl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111990968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).