1-ethyl-2-[4-(4-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine

C16H31F3N4 — CID 109474831

IUPAC1-ethyl-2-[4-(4-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCCCN1CCC(C)CC1)NCCC(F)(F)F
InChIInChI=1S/C16H31F3N4/c1-3-20-15(22-10-8-16(17,18)19)21-9-4-5-11-23-12-6-14(2)7-13-23/h14H,3-13H2,1-2H3,(H2,20,21,22)
InChIKeyMUTJYHMMXCGXKF-UHFFFAOYSA-N
MW336.45 g/mol
LogP3.01
Rot. Bonds8

About 1-ethyl-2-[4-(4-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine

1-ethyl-2-[4-(4-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109474831) has the molecular formula C16H31F3N4 and a molecular weight of 336.45 g/mol. Its IUPAC name is 1-ethyl-2-[4-(4-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[4-(4-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109474831
Molecular FormulaC16H31F3N4
Molecular Weight336.45 g/mol
Exact Mass336.25
IUPAC Name1-ethyl-2-[4-(4-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCCCN1CCC(C)CC1)NCCC(F)(F)F
InChIInChI=1S/C16H31F3N4/c1-3-20-15(22-10-8-16(17,18)19)21-9-4-5-11-23-12-6-14(2)7-13-23/h14H,3-13H2,1-2H3,(H2,20,21,22)
InChIKeyMUTJYHMMXCGXKF-UHFFFAOYSA-N
XLogP3.01
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

N'-methyl-4-(trifluoromethyl)piperidine-1-carboximidamide
CID 65539038
N'-ethyl-3-(trifluoromethyl)piperidine-1-carboximidamide
CID 64168495
N'-propyl-4-(trifluoromethyl)piperidine-1-carboximidamide
CID 65536343
N'-propan-2-yl-4-(trifluoromethyl)piperidine-1-carboximidamide
CID 65536533
N'-tert-butyl-4-(trifluoromethyl)piperidine-1-carboximidamide
CID 65536728
N'-(2-methylpropyl)-3-(trifluoromethyl)piperidine-1-carboximidamide
CID 65538272
N'-propyl-3-(trifluoromethyl)piperidine-1-carboximidamide
CID 65538460
N'-ethyl-4-(trifluoromethyl)piperidine-1-carboximidamide
CID 65539039
N'-(2-methylpropyl)-4-(trifluoromethyl)piperidine-1-carboximidamide
CID 65539230
N-(diaminomethylidene)-4-(trifluoromethyl)piperidine-1-carboximidamide
CID 83035532
4-methyl-N'-(3,3,3-trifluoropropyl)piperidine-1-carboximidamide
CID 91659422
N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376134

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[4-(4-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-ethyl-2-[4-(4-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 109474831) is 1-ethyl-2-[4-(4-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[4-(4-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[4-(4-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CCCCN1CCC(C)CC1)NCCC(F)(F)F.
What is the InChIKey of 1-ethyl-2-[4-(4-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is MUTJYHMMXCGXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F3N4/c1-3-20-15(22-10-8-16(17,18)19)21-9-4-5-11-23-12-6-14(2)7-13-23/h14H,3-13H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-[4-(4-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine?
1-ethyl-2-[4-(4-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 336.45 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[4-(4-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109474831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).