2-methyl-1-(2-piperidin-1-ylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

C14H27F3N4O — CID 111416905

IUPAC2-methyl-1-(2-piperidin-1-ylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(F)(F)F)NCCN1CCCCC1
InChIInChI=1S/C14H27F3N4O/c1-18-13(19-6-5-11-22-12-14(15,16)17)20-7-10-21-8-3-2-4-9-21/h2-12H2,1H3,(H2,18,19,20)
InChIKeyZMZDISGRMOZDQO-UHFFFAOYSA-N
MW324.39 g/mol
LogP1.61
Rot. Bonds8

About 2-methyl-1-(2-piperidin-1-ylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

2-methyl-1-(2-piperidin-1-ylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 111416905) has the molecular formula C14H27F3N4O and a molecular weight of 324.39 g/mol. Its IUPAC name is 2-methyl-1-(2-piperidin-1-ylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-piperidin-1-ylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID111416905
Molecular FormulaC14H27F3N4O
Molecular Weight324.39 g/mol
Exact Mass324.21
IUPAC Name2-methyl-1-(2-piperidin-1-ylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(F)(F)F)NCCN1CCCCC1
InChIInChI=1S/C14H27F3N4O/c1-18-13(19-6-5-11-22-12-14(15,16)17)20-7-10-21-8-3-2-4-9-21/h2-12H2,1H3,(H2,18,19,20)
InChIKeyZMZDISGRMOZDQO-UHFFFAOYSA-N
XLogP1.61
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.61
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-ethoxy-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide;hydroiodide
CID 86778663
4-ethoxy-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide
CID 86778664
2-Methyl-1-(2-morpholin-4-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 91659449
4-ethoxy-N'-methyl-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide
CID 96998575
4-ethoxy-N'-methyl-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide
CID 96998576
N'-(2-ethoxyethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376311
N-ethyl-N'-(3-propan-2-yloxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376385
N-(3-methoxypropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376460
N-(3-methoxypropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376461
N-(3-ethoxypropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376470
N-(3-ethoxypropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376471
N-[3-(2-methoxyethoxy)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376620

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-piperidin-1-ylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 2-methyl-1-(2-piperidin-1-ylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 111416905) is 2-methyl-1-(2-piperidin-1-ylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-piperidin-1-ylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-piperidin-1-ylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is C/N=C(\NCCCOCC(F)(F)F)NCCN1CCCCC1.
What is the InChIKey of 2-methyl-1-(2-piperidin-1-ylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is ZMZDISGRMOZDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N4O/c1-18-13(19-6-5-11-22-12-14(15,16)17)20-7-10-21-8-3-2-4-9-21/h2-12H2,1H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-(2-piperidin-1-ylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
2-methyl-1-(2-piperidin-1-ylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 324.39 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-piperidin-1-ylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 111416905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).