1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide

C24H32FIN4O2 — CID 111684717

IUPAC1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(C(=O)N2CCCCC2)c1)NCC(C)Oc1ccccc1F.I
InChIInChI=1S/C24H31FN4O2.HI/c1-18(31-22-12-5-4-11-21(22)25)16-27-24(26-2)28-17-19-9-8-10-20(15-19)23(30)29-13-6-3-7-14-29;/h4-5,8-12,15,18H,3,6-7,13-14,16-17H2,1-2H3,(H2,26,27,28);1H
InChIKeyWVYLKPQQIQDDML-UHFFFAOYSA-N
MW554.45 g/mol
LogP4.20
Rot. Bonds7

About 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide

1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111684717) has the molecular formula C24H32FIN4O2 and a molecular weight of 554.45 g/mol. Its IUPAC name is 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111684717
Molecular FormulaC24H32FIN4O2
Molecular Weight554.45 g/mol
Exact Mass554.16
IUPAC Name1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(C(=O)N2CCCCC2)c1)NCC(C)Oc1ccccc1F.I
InChIInChI=1S/C24H31FN4O2.HI/c1-18(31-22-12-5-4-11-21(22)25)16-27-24(26-2)28-17-19-9-8-10-20(15-19)23(30)29-13-6-3-7-14-29;/h4-5,8-12,15,18H,3,6-7,13-14,16-17H2,1-2H3,(H2,26,27,28);1H
InChIKeyWVYLKPQQIQDDML-UHFFFAOYSA-N
XLogP4.20
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.45
LogP ≤ 54.20
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

2-methyl-1-(2-phenylsulfanylpropyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111677347
1-benzyl-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine
CID 111492876
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111683754
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111678929
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111685162
N-ethyl-2-[3-[[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111684177
2-methyl-1-[[3-(piperidine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109465286
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111502630
3-[[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111686266
N-ethyl-3-[[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111682152
1-benzyl-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110953717
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111231046

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (CID 111684717) is 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1cccc(C(=O)N2CCCCC2)c1)NCC(C)Oc1ccccc1F.I.
What is the InChIKey of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is WVYLKPQQIQDDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O2.HI/c1-18(31-22-12-5-4-11-21(22)25)16-27-24(26-2)28-17-19-9-8-10-20(15-19)23(30)29-13-6-3-7-14-29;/h4-5,8-12,15,18H,3,6-7,13-14,16-17H2,1-2H3,(H2,26,27,28);1H.
What are the key properties of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 554.45 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111684717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).