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

C16H32F3IN4 — CID 109474830

IUPAC1-ethyl-2-[4-(4-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCN1CCC(C)CC1)NCCC(F)(F)F.I
InChIInChI=1S/C16H31F3N4.HI/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);1H
InChIKeyJCQHYFWQFMHIBI-UHFFFAOYSA-N
MW464.36 g/mol
LogP3.62
Rot. Bonds8

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

1-ethyl-2-[4-(4-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109474830) has the molecular formula C16H32F3IN4 and a molecular weight of 464.36 g/mol. Its IUPAC name is 1-ethyl-2-[4-(4-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[4-(4-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109474830
Molecular FormulaC16H32F3IN4
Molecular Weight464.36 g/mol
Exact Mass464.16
IUPAC Name1-ethyl-2-[4-(4-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCN1CCC(C)CC1)NCCC(F)(F)F.I
InChIInChI=1S/C16H31F3N4.HI/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);1H
InChIKeyJCQHYFWQFMHIBI-UHFFFAOYSA-N
XLogP3.62
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.36
LogP ≤ 53.62
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-propyl-4-(trifluoromethyl)piperidine-1-carboximidamide
CID 65536343
N'-ethyl-4-(trifluoromethyl)piperidine-1-carboximidamide
CID 65539039
N'-(2-methylpropyl)-4-(trifluoromethyl)piperidine-1-carboximidamide
CID 65539230
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
N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376135
N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376236
N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376237
N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376240
N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376241
N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376244
N'-methyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376508

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[4-(4-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[4-(4-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109474830) is 1-ethyl-2-[4-(4-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[4-(4-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[4-(4-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CCCCN1CCC(C)CC1)NCCC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-[4-(4-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is JCQHYFWQFMHIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F3N4.HI/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);1H.
What are the key properties of 1-ethyl-2-[4-(4-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-2-[4-(4-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 464.36 g/mol, XLogP of 3.62, 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;hydroiodide is sourced from PubChem (CID 109474830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).