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

C15H29F3N4O — CID 111416117

IUPAC1-ethyl-3-(2-piperidin-1-ylethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC(F)(F)F)NCCN1CCCCC1
InChIInChI=1S/C15H29F3N4O/c1-2-19-14(20-7-6-12-23-13-15(16,17)18)21-8-11-22-9-4-3-5-10-22/h2-13H2,1H3,(H2,19,20,21)
InChIKeyRVJVSVUHCTVIRR-UHFFFAOYSA-N
MW338.42 g/mol
LogP2.00
Rot. Bonds9

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

1-ethyl-3-(2-piperidin-1-ylethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 111416117) has the molecular formula C15H29F3N4O and a molecular weight of 338.42 g/mol. Its IUPAC name is 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-piperidin-1-ylethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID111416117
Molecular FormulaC15H29F3N4O
Molecular Weight338.42 g/mol
Exact Mass338.23
IUPAC Name1-ethyl-3-(2-piperidin-1-ylethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC(F)(F)F)NCCN1CCCCC1
InChIInChI=1S/C15H29F3N4O/c1-2-19-14(20-7-6-12-23-13-15(16,17)18)21-8-11-22-9-4-3-5-10-22/h2-13H2,1H3,(H2,19,20,21)
InChIKeyRVJVSVUHCTVIRR-UHFFFAOYSA-N
XLogP2.00
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.00
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 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 111416117) is 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is CCN/C(=N\CCCOCC(F)(F)F)NCCN1CCCCC1.
What is the InChIKey of 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is RVJVSVUHCTVIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4O/c1-2-19-14(20-7-6-12-23-13-15(16,17)18)21-8-11-22-9-4-3-5-10-22/h2-13H2,1H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
1-ethyl-3-(2-piperidin-1-ylethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 338.42 g/mol, XLogP of 2.00, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 111416117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).