2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

C16H33F3IN5 — CID 111318241

IUPAC2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C16H32F3N5.HI/c1-13(2)24-10-6-14(7-11-24)22-15(20-3)21-8-5-9-23(4)12-16(17,18)19;/h13-14H,5-12H2,1-4H3,(H2,20,21,22);1H
InChIKeyLBNLWSRVKOIQJK-UHFFFAOYSA-N
MW479.37 g/mol
LogP2.53
Rot. Bonds7

About 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111318241) has the molecular formula C16H33F3IN5 and a molecular weight of 479.37 g/mol. Its IUPAC name is 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111318241
Molecular FormulaC16H33F3IN5
Molecular Weight479.37 g/mol
Exact Mass479.17
IUPAC Name2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C16H32F3N5.HI/c1-13(2)24-10-6-14(7-11-24)22-15(20-3)21-8-5-9-23(4)12-16(17,18)19;/h13-14H,5-12H2,1-4H3,(H2,20,21,22);1H
InChIKeyLBNLWSRVKOIQJK-UHFFFAOYSA-N
XLogP2.53
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.37
LogP ≤ 52.53
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-1-(3-piperidin-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 84584164
2-Methyl-1-(3-piperidin-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 84584165
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
N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376110
N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376122
N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376123
N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376134
N-[2-[butan-2-yl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376180
N-[2-[butan-2-yl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376181
N-[2-[di(propan-2-yl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376204
N-[2-[di(propan-2-yl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376205

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (CID 111318241) is 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is C/N=C(\NCCCN(C)CC(F)(F)F)NC1CCN(C(C)C)CC1.I.
What is the InChIKey of 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is LBNLWSRVKOIQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32F3N5.HI/c1-13(2)24-10-6-14(7-11-24)22-15(20-3)21-8-5-9-23(4)12-16(17,18)19;/h13-14H,5-12H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 479.37 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111318241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).