1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine

C20H33FN4O — CID 111684912

IUPAC1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
SMILESC/N=C(/NCC1CCCN(C(C)C)C1)NCC(C)Oc1ccccc1F
InChIInChI=1S/C20H33FN4O/c1-15(2)25-11-7-8-17(14-25)13-24-20(22-4)23-12-16(3)26-19-10-6-5-9-18(19)21/h5-6,9-10,15-17H,7-8,11-14H2,1-4H3,(H2,22,23,24)
InChIKeyQCEZTUIMXYYNEF-UHFFFAOYSA-N
MW364.51 g/mol
LogP2.88
Rot. Bonds7

About 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine

1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine (PubChem CID 111684912) has the molecular formula C20H33FN4O and a molecular weight of 364.51 g/mol. Its IUPAC name is 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
PubChem CID111684912
Molecular FormulaC20H33FN4O
Molecular Weight364.51 g/mol
Exact Mass364.26
IUPAC Name1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
SMILESC/N=C(/NCC1CCCN(C(C)C)C1)NCC(C)Oc1ccccc1F
InChIInChI=1S/C20H33FN4O/c1-15(2)25-11-7-8-17(14-25)13-24-20(22-4)23-12-16(3)26-19-10-6-5-9-18(19)21/h5-6,9-10,15-17H,7-8,11-14H2,1-4H3,(H2,22,23,24)
InChIKeyQCEZTUIMXYYNEF-UHFFFAOYSA-N
XLogP2.88
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 52.88
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'}

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Related Compounds

1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111678697
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111685068
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111686008
1-[2-(2-fluorophenoxy)propyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111685027
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111501906
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 109409727
2-methyl-1-(2-phenylethyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111135193
1-[2-(2-fluorophenoxy)propyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111501811
1-benzyl-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine
CID 111492876
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111845747
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111292154
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111494981

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The IUPAC name of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine (CID 111684912) is 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine is C/N=C(/NCC1CCCN(C(C)C)C1)NCC(C)Oc1ccccc1F.
What is the InChIKey of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The InChIKey is QCEZTUIMXYYNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33FN4O/c1-15(2)25-11-7-8-17(14-25)13-24-20(22-4)23-12-16(3)26-19-10-6-5-9-18(19)21/h5-6,9-10,15-17H,7-8,11-14H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine has a molecular weight of 364.51 g/mol, XLogP of 2.88, 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-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111684912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).