2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine

C13H24F3N3O2 — CID 111778932

IUPAC2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCCOCC1CCCO1)NCCC(F)(F)F
InChIInChI=1S/C13H24F3N3O2/c1-17-12(19-7-5-13(14,15)16)18-6-3-8-20-10-11-4-2-9-21-11/h11H,2-10H2,1H3,(H2,17,18,19)
InChIKeyLHLZEOQPKFUNGT-UHFFFAOYSA-N
MW311.35 g/mol
LogP1.69
Rot. Bonds8

About 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine

2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111778932) has the molecular formula C13H24F3N3O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID111778932
Molecular FormulaC13H24F3N3O2
Molecular Weight311.35 g/mol
Exact Mass311.18
IUPAC Name2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCCOCC1CCCO1)NCCC(F)(F)F
InChIInChI=1S/C13H24F3N3O2/c1-17-12(19-7-5-13(14,15)16)18-6-3-8-20-10-11-4-2-9-21-11/h11H,2-10H2,1H3,(H2,17,18,19)
InChIKeyLHLZEOQPKFUNGT-UHFFFAOYSA-N
XLogP1.69
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 51.69
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-(2-cyclopropylethyl)-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111604535
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-pentylguanidine
CID 111129515
1-(2-butoxyethyl)-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407925
2-methyl-1-(oxolan-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111137582
2-methyl-1-(4-methylpentyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409288
1-(5-methoxypentyl)-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407502
2-methyl-1-(3-methylsulfanylpropyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111787332
methyl 3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanoate
CID 111408003
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408600
N-[2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111409222
1-[2-[cyclopentyl(methyl)amino]ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111840246
3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]-N-propylpropanamide
CID 111408865

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 111778932) is 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(/NCCCOCC1CCCO1)NCCC(F)(F)F.
What is the InChIKey of 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is LHLZEOQPKFUNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N3O2/c1-17-12(19-7-5-13(14,15)16)18-6-3-8-20-10-11-4-2-9-21-11/h11H,2-10H2,1H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine?
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 311.35 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 111778932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).