1-(cyclopropylmethyl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine

C15H22FN3O — CID 111870100

IUPAC1-(cyclopropylmethyl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine
SMILESC/N=C(/NCCCOc1ccc(F)cc1)NCC1CC1
InChIInChI=1S/C15H22FN3O/c1-17-15(19-11-12-3-4-12)18-9-2-10-20-14-7-5-13(16)6-8-14/h5-8,12H,2-4,9-11H2,1H3,(H2,17,18,19)
InChIKeyZMJFLBGSORTACF-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.17
Rot. Bonds7

About 1-(cyclopropylmethyl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine

1-(cyclopropylmethyl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine (PubChem CID 111870100) has the molecular formula C15H22FN3O and a molecular weight of 279.36 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine
PubChem CID111870100
Molecular FormulaC15H22FN3O
Molecular Weight279.36 g/mol
Exact Mass279.17
IUPAC Name1-(cyclopropylmethyl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine
SMILESC/N=C(/NCCCOc1ccc(F)cc1)NCC1CC1
InChIInChI=1S/C15H22FN3O/c1-17-15(19-11-12-3-4-12)18-9-2-10-20-14-7-5-13(16)6-8-14/h5-8,12H,2-4,9-11H2,1H3,(H2,17,18,19)
InChIKeyZMJFLBGSORTACF-UHFFFAOYSA-N
XLogP2.17
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

1-[4-(4-fluorophenoxy)butyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975159
1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474374
1-(2-ethoxyethyl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111896666
tert-butyl N-[3-[[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887325
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111390854
1-[4-(4-fluorophenoxy)butyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111233202
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111594184
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111392800
1-[2-(4-chlorophenoxy)ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111367792
2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418828
1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111941143
1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899117

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-(cyclopropylmethyl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine (CID 111870100) is 1-(cyclopropylmethyl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-(cyclopropylmethyl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine is C/N=C(/NCCCOc1ccc(F)cc1)NCC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine?
The InChIKey is ZMJFLBGSORTACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O/c1-17-15(19-11-12-3-4-12)18-9-2-10-20-14-7-5-13(16)6-8-14/h5-8,12H,2-4,9-11H2,1H3,(H2,17,18,19).
What are the key properties of 1-(cyclopropylmethyl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine?
1-(cyclopropylmethyl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine has a molecular weight of 279.36 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111870100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).