1-(3-butoxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

C14H28F3N3O2 — CID 111238925

IUPAC1-(3-butoxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCCCOCCCN/C(=N\C)NCCCOCC(F)(F)F
InChIInChI=1S/C14H28F3N3O2/c1-3-4-9-21-10-5-7-19-13(18-2)20-8-6-11-22-12-14(15,16)17/h3-12H2,1-2H3,(H2,18,19,20)
InChIKeyCGSOXVRUKFRZCB-UHFFFAOYSA-N
MW327.39 g/mol
LogP2.33
Rot. Bonds12

About 1-(3-butoxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

1-(3-butoxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 111238925) has the molecular formula C14H28F3N3O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID111238925
Molecular FormulaC14H28F3N3O2
Molecular Weight327.39 g/mol
Exact Mass327.21
IUPAC Name1-(3-butoxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCCCOCCCN/C(=N\C)NCCCOCC(F)(F)F
InChIInChI=1S/C14H28F3N3O2/c1-3-4-9-21-10-5-7-19-13(18-2)20-8-6-11-22-12-14(15,16)17/h3-12H2,1-2H3,(H2,18,19,20)
InChIKeyCGSOXVRUKFRZCB-UHFFFAOYSA-N
XLogP2.33
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471114
2-methyl-1-prop-2-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 110980293
1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide
CID 111499418
1-(3-butoxypropyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111240064
1-(3-butoxypropyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111239614
1-(3-butoxypropyl)-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111240887
1-(3-butoxypropyl)-3-(2-ethoxyethyl)-2-methylguanidine
CID 111239303
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111971083
1-(3-butoxypropyl)-2,3-dimethylguanidine
CID 110914191
1-(3-cyclohexyloxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111398101
1-(3-butoxypropyl)-2-methyl-3-prop-2-ynylguanidine
CID 111239541
2-methyl-1-(2-phenoxyethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111004904

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 111238925) is 1-(3-butoxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 1-(3-butoxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is CCCCOCCCN/C(=N\C)NCCCOCC(F)(F)F.
What is the InChIKey of 1-(3-butoxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is CGSOXVRUKFRZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28F3N3O2/c1-3-4-9-21-10-5-7-19-13(18-2)20-8-6-11-22-12-14(15,16)17/h3-12H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-(3-butoxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
1-(3-butoxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 327.39 g/mol, XLogP of 2.33, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 111238925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).