2-methyl-1-(3-piperidin-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C16H30F3N5 — CID 84584165

IUPAC2-methyl-1-(3-piperidin-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCCCN1CCCCC1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C16H30F3N5/c1-20-15(21-7-5-10-23-8-3-2-4-9-23)22-14-6-11-24(12-14)13-16(17,18)19/h14H,2-13H2,1H3,(H2,20,21,22)
InChIKeyFBFKLMYGURRQBZ-UHFFFAOYSA-N
MW349.45 g/mol
LogP1.66
Rot. Bonds6

About 2-methyl-1-(3-piperidin-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

2-methyl-1-(3-piperidin-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 84584165) has the molecular formula C16H30F3N5 and a molecular weight of 349.45 g/mol. Its IUPAC name is 2-methyl-1-(3-piperidin-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-piperidin-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID84584165
Molecular FormulaC16H30F3N5
Molecular Weight349.45 g/mol
Exact Mass349.25
IUPAC Name2-methyl-1-(3-piperidin-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCCCN1CCCCC1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C16H30F3N5/c1-20-15(21-7-5-10-23-8-3-2-4-9-23)22-14-6-11-24(12-14)13-16(17,18)19/h14H,2-13H2,1H3,(H2,20,21,22)
InChIKeyFBFKLMYGURRQBZ-UHFFFAOYSA-N
XLogP1.66
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 51.66
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

4-[2-(Trifluoromethyl)imidazolidin-1-yl]piperidin-3-amine
CID 123468059
N'-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide;hydroiodide
CID 75533015
N'-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide
CID 75533016
2-Methyl-1-(3-piperidin-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 84584164
N'-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide
CID 95761551
N'-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide
CID 95761552
2-methyl-1-(3-piperidin-1-ylpropyl)-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 97214100
2-methyl-1-(3-piperidin-1-ylpropyl)-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 97214101
5-(Difluoromethyl)-2-methyl-2H,3H,5H,6H,7H,8H-imidazo[1,2-a]pyrimidine
CID 103281655
2,7-dimethyl-5-(trifluoromethyl)-2H,3H,5H,6H,7H,8H-imidazo[1,2-a]pyrimidine
CID 103281675
2-Methyl-5-(trifluoromethyl)-2H,3H,5H,6H,7H,8H-imidazo[1,2-a]pyrimidine
CID 103281691
7-Methyl-5-(trifluoromethyl)-2H,3H,5H,6H,7H,8H-imidazo[1,2-a]pyrimidine
CID 103314763

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-piperidin-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 2-methyl-1-(3-piperidin-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 84584165) is 2-methyl-1-(3-piperidin-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 2-methyl-1-(3-piperidin-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 2-methyl-1-(3-piperidin-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is C/N=C(\NCCCN1CCCCC1)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 2-methyl-1-(3-piperidin-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is FBFKLMYGURRQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3N5/c1-20-15(21-7-5-10-23-8-3-2-4-9-23)22-14-6-11-24(12-14)13-16(17,18)19/h14H,2-13H2,1H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-(3-piperidin-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
2-methyl-1-(3-piperidin-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 349.45 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-piperidin-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 84584165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).