1-(1-methoxypropan-2-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine

C14H27F3N4O — CID 111822495

IUPAC1-(1-methoxypropan-2-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESCOCC(C)N/C(N)=N/CCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H27F3N4O/c1-11(9-22-2)20-13(18)19-6-3-12-4-7-21(8-5-12)10-14(15,16)17/h11-12H,3-10H2,1-2H3,(H3,18,19,20)
InChIKeyLUEQPTOVWUSPCG-UHFFFAOYSA-N
MW324.39 g/mol
LogP1.59
Rot. Bonds7

About 1-(1-methoxypropan-2-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine

1-(1-methoxypropan-2-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (PubChem CID 111822495) has the molecular formula C14H27F3N4O and a molecular weight of 324.39 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
PubChem CID111822495
Molecular FormulaC14H27F3N4O
Molecular Weight324.39 g/mol
Exact Mass324.21
IUPAC Name1-(1-methoxypropan-2-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESCOCC(C)N/C(N)=N/CCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H27F3N4O/c1-11(9-22-2)20-13(18)19-6-3-12-4-7-21(8-5-12)10-14(15,16)17/h11-12H,3-10H2,1-2H3,(H3,18,19,20)
InChIKeyLUEQPTOVWUSPCG-UHFFFAOYSA-N
XLogP1.59
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The IUPAC name of 1-(1-methoxypropan-2-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (CID 111822495) is 1-(1-methoxypropan-2-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is COCC(C)N/C(N)=N/CCC1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The InChIKey is LUEQPTOVWUSPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N4O/c1-11(9-22-2)20-13(18)19-6-3-12-4-7-21(8-5-12)10-14(15,16)17/h11-12H,3-10H2,1-2H3,(H3,18,19,20).
What are the key properties of 1-(1-methoxypropan-2-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
1-(1-methoxypropan-2-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine has a molecular weight of 324.39 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is sourced from PubChem (CID 111822495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).