1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

C12H25F3N4O — CID 109474943

IUPAC1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCCN(C)CCOC)NCCC(F)(F)F
InChIInChI=1S/C12H25F3N4O/c1-16-11(18-7-5-12(13,14)15)17-6-4-8-19(2)9-10-20-3/h4-10H2,1-3H3,(H2,16,17,18)
InChIKeyOABCAYTZGWHYPN-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.07
Rot. Bonds9

About 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109474943) has the molecular formula C12H25F3N4O and a molecular weight of 298.35 g/mol. Its IUPAC name is 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109474943
Molecular FormulaC12H25F3N4O
Molecular Weight298.35 g/mol
Exact Mass298.20
IUPAC Name1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCCN(C)CCOC)NCCC(F)(F)F
InChIInChI=1S/C12H25F3N4O/c1-16-11(18-7-5-12(13,14)15)17-6-4-8-19(2)9-10-20-3/h4-10H2,1-3H3,(H2,16,17,18)
InChIKeyOABCAYTZGWHYPN-UHFFFAOYSA-N
XLogP1.07
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.07
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

1-Cyano-3-[2-[2-(dimethylamino)ethoxy]ethyl]-2-(3-fluoropropyl)guanidine
CID 153333266
2-Propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63363233
2-Methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 91644058
2-Methyl-1-(2-morpholin-4-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 91659449
2-methyl-1-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 99848257
2-methyl-1-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 99848258
1-[2-(2,2-Difluoroethoxy)ethyl]-2-propylguanidine
CID 103090737
N-[3-[2-methoxyethyl(methyl)amino]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378646
N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379438
2-Methyl-1-(4-morpholin-4-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471146
2-Methyl-1-(4-morpholin-4-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 109471147
1-(2-Butoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471414

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109474943) is 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCCN(C)CCOC)NCCC(F)(F)F.
What is the InChIKey of 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is OABCAYTZGWHYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25F3N4O/c1-16-11(18-7-5-12(13,14)15)17-6-4-8-19(2)9-10-20-3/h4-10H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 298.35 g/mol, XLogP of 1.07, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109474943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).