1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine

C14H18FN3O — CID 111678080

IUPAC1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N\C)NCC(C)Oc1ccc(F)cc1
InChIInChI=1S/C14H18FN3O/c1-4-9-17-14(16-3)18-10-11(2)19-13-7-5-12(15)6-8-13/h1,5-8,11H,9-10H2,2-3H3,(H2,16,17,18)
InChIKeyNVFYFWPWCFLMQR-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.39
Rot. Bonds5

About 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine

1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine (PubChem CID 111678080) has the molecular formula C14H18FN3O and a molecular weight of 263.32 g/mol. Its IUPAC name is 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine.

Molecular Properties

Compound Name1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine
PubChem CID111678080
Molecular FormulaC14H18FN3O
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC Name1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N\C)NCC(C)Oc1ccc(F)cc1
InChIInChI=1S/C14H18FN3O/c1-4-9-17-14(16-3)18-10-11(2)19-13-7-5-12(15)6-8-13/h1,5-8,11H,9-10H2,2-3H3,(H2,16,17,18)
InChIKeyNVFYFWPWCFLMQR-UHFFFAOYSA-N
XLogP1.39
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.39
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine
CID 111680392
1-tert-butyl-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111493678
N-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111678242
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine
CID 111682632
N-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111678241
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111497509
1-[2-(dimethylamino)-2-methylpropyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111678088
1-[2-(4-fluorophenoxy)propyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111494395
methyl 3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111678437
1-[2-(4-fluorophenoxy)propyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 111678050
2-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111677762
1-[2-(2-butoxyethoxy)ethyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111988988

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine?
The IUPAC name of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine (CID 111678080) is 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine.
What is the SMILES notation for 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine?
The canonical SMILES for 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine is C#CCN/C(=N\C)NCC(C)Oc1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine?
The InChIKey is NVFYFWPWCFLMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O/c1-4-9-17-14(16-3)18-10-11(2)19-13-7-5-12(15)6-8-13/h1,5-8,11H,9-10H2,2-3H3,(H2,16,17,18).
What are the key properties of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine?
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine has a molecular weight of 263.32 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine is sourced from PubChem (CID 111678080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).