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

C14H28F3IN4O — CID 111822494

IUPAC1-(1-methoxypropan-2-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CCC1CCN(CC(F)(F)F)CC1.I
InChIInChI=1S/C14H27F3N4O.HI/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);1H
InChIKeyKAWFMFQOUONRMN-UHFFFAOYSA-N
MW452.30 g/mol
LogP2.21
Rot. Bonds7

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

1-(1-methoxypropan-2-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide (PubChem CID 111822494) has the molecular formula C14H28F3IN4O and a molecular weight of 452.30 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
PubChem CID111822494
Molecular FormulaC14H28F3IN4O
Molecular Weight452.30 g/mol
Exact Mass452.13
IUPAC Name1-(1-methoxypropan-2-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CCC1CCN(CC(F)(F)F)CC1.I
InChIInChI=1S/C14H27F3N4O.HI/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);1H
InChIKeyKAWFMFQOUONRMN-UHFFFAOYSA-N
XLogP2.21
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.30
LogP ≤ 52.21
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(3-cyclopentylpropyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111062793
1-(1-methoxypropan-2-yl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111077574
1-(1-methoxypropan-2-yl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111081836
1-ethyl-3-propan-2-yl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111968307
1-(1-methoxypropan-2-yl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111041892
1-prop-2-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 136921209
2-[4-(4-benzylpiperidin-1-yl)butyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111807935
1-butan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 51132120
1-cyclopropyl-1-methyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 110031468
2-[(4-ethylcyclohexyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111076597
2-(cyclooctylmethyl)-1-(1-methoxypropan-2-yl)guanidine
CID 111075413
4-methyl-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide
CID 111752905

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;hydroiodide?
The IUPAC name of 1-(1-methoxypropan-2-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide (CID 111822494) is 1-(1-methoxypropan-2-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide is COCC(C)N/C(N)=N/CCC1CCN(CC(F)(F)F)CC1.I.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
The InChIKey is KAWFMFQOUONRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N4O.HI/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);1H.
What are the key properties of 1-(1-methoxypropan-2-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
1-(1-methoxypropan-2-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide has a molecular weight of 452.30 g/mol, XLogP of 2.21, 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;hydroiodide is sourced from PubChem (CID 111822494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).