1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide

C20H34FIN4O2 — CID 111502600

IUPAC1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC(C)Oc1ccccc1F)NCC1CN(CC(C)C)CCO1.I
InChIInChI=1S/C20H33FN4O2.HI/c1-15(2)13-25-9-10-26-17(14-25)12-24-20(22-4)23-11-16(3)27-19-8-6-5-7-18(19)21;/h5-8,15-17H,9-14H2,1-4H3,(H2,22,23,24);1H
InChIKeyFTZZMTXDMMVNEG-UHFFFAOYSA-N
MW508.42 g/mol
LogP2.73
Rot. Bonds8

About 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide

1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111502600) has the molecular formula C20H34FIN4O2 and a molecular weight of 508.42 g/mol. Its IUPAC name is 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
PubChem CID111502600
Molecular FormulaC20H34FIN4O2
Molecular Weight508.42 g/mol
Exact Mass508.17
IUPAC Name1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC(C)Oc1ccccc1F)NCC1CN(CC(C)C)CCO1.I
InChIInChI=1S/C20H33FN4O2.HI/c1-15(2)13-25-9-10-26-17(14-25)12-24-20(22-4)23-11-16(3)27-19-8-6-5-7-18(19)21;/h5-8,15-17H,9-14H2,1-4H3,(H2,22,23,24);1H
InChIKeyFTZZMTXDMMVNEG-UHFFFAOYSA-N
XLogP2.73
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.42
LogP ≤ 52.73
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-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(2-phenoxypropyl)guanidine;hydroiodide
CID 111788656
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111362478
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111501906
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111797003
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111714194
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111502603
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111368825
1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111578310
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111340231
1-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111368386
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111369856
1-(cyclopropylmethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111368833

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide (CID 111502600) is 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide is C/N=C(\NCC(C)Oc1ccccc1F)NCC1CN(CC(C)C)CCO1.I.
What is the InChIKey of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is FTZZMTXDMMVNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33FN4O2.HI/c1-15(2)13-25-9-10-26-17(14-25)12-24-20(22-4)23-11-16(3)27-19-8-6-5-7-18(19)21;/h5-8,15-17H,9-14H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 508.42 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111502600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).