1-benzyl-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine

C18H22FN3O — CID 111492876

IUPAC1-benzyl-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1)NCC(C)Oc1ccccc1F
InChIInChI=1S/C18H22FN3O/c1-14(23-17-11-7-6-10-16(17)19)12-21-18(20-2)22-13-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H2,20,21,22)
InChIKeyQXMORLXXIFWQFH-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.96
Rot. Bonds6

About 1-benzyl-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine

1-benzyl-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine (PubChem CID 111492876) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is 1-benzyl-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-benzyl-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine
PubChem CID111492876
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name1-benzyl-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1)NCC(C)Oc1ccccc1F
InChIInChI=1S/C18H22FN3O/c1-14(23-17-11-7-6-10-16(17)19)12-21-18(20-2)22-13-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H2,20,21,22)
InChIKeyQXMORLXXIFWQFH-UHFFFAOYSA-N
XLogP2.96
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2-fluorophenoxy)propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111502630
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 111684054
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111683841
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111494981
1-[(4-chlorophenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111502911
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682413
N-ethyl-2-[3-[[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111684177
1-[2-(2-fluorophenoxy)propyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111494721
1-benzyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111492793
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine
CID 109404433
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine
CID 111683846
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111684742

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-benzyl-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine (CID 111492876) is 1-benzyl-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-benzyl-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-benzyl-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine is C/N=C(\NCc1ccccc1)NCC(C)Oc1ccccc1F.
What is the InChIKey of 1-benzyl-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine?
The InChIKey is QXMORLXXIFWQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O/c1-14(23-17-11-7-6-10-16(17)19)12-21-18(20-2)22-13-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-benzyl-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine?
1-benzyl-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine has a molecular weight of 315.39 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111492876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).