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

C23H32FIN4O — CID 110985979

IUPAC1-(1-benzylpiperidin-4-yl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOc1ccc(F)cc1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C23H31FN4O.HI/c1-25-23(26-14-5-17-29-22-10-8-20(24)9-11-22)27-21-12-15-28(16-13-21)18-19-6-3-2-4-7-19;/h2-4,6-11,21H,5,12-18H2,1H3,(H2,25,26,27);1H
InChIKeyOARXIXKCQKONSD-UHFFFAOYSA-N
MW526.44 g/mol
LogP4.04
Rot. Bonds8

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

1-(1-benzylpiperidin-4-yl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 110985979) has the molecular formula C23H32FIN4O and a molecular weight of 526.44 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
PubChem CID110985979
Molecular FormulaC23H32FIN4O
Molecular Weight526.44 g/mol
Exact Mass526.16
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOc1ccc(F)cc1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C23H31FN4O.HI/c1-25-23(26-14-5-17-29-22-10-8-20(24)9-11-22)27-21-12-15-28(16-13-21)18-19-6-3-2-4-7-19;/h2-4,6-11,21H,5,12-18H2,1H3,(H2,25,26,27);1H
InChIKeyOARXIXKCQKONSD-UHFFFAOYSA-N
XLogP4.04
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.44
LogP ≤ 54.04
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-(1-benzylpiperidin-4-yl)-3-[2-(3,4-difluorophenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111548902
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 110987479
1-(1-benzylpiperidin-4-yl)-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 110985725
1-(1-benzylpiperidin-4-yl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111495440
1-(1-benzylpiperidin-4-yl)-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine
CID 110985726
1-(1-benzylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide
CID 110986393
1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-phenylmethoxyethyl)guanidine
CID 111963989
1-(1-benzylpiperidin-4-yl)-3-(2-ethoxyethyl)-2-methylguanidine
CID 110987566
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110985847
1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 110987009
1-(1-benzylpiperidin-4-yl)-3-[2-(2,5-difluorophenyl)ethyl]-2-methylguanidine
CID 111965417
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111967201

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide (CID 110985979) is 1-(1-benzylpiperidin-4-yl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCOc1ccc(F)cc1)NC1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is OARXIXKCQKONSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O.HI/c1-25-23(26-14-5-17-29-22-10-8-20(24)9-11-22)27-21-12-15-28(16-13-21)18-19-6-3-2-4-7-19;/h2-4,6-11,21H,5,12-18H2,1H3,(H2,25,26,27);1H.
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
1-(1-benzylpiperidin-4-yl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 526.44 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110985979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).