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

C15H30F3IN4 — CID 109474342

IUPAC2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCCN1CCCCC1C)NCCC(F)(F)F.I
InChIInChI=1S/C15H29F3N4.HI/c1-13-7-3-5-11-22(13)12-6-4-9-20-14(19-2)21-10-8-15(16,17)18;/h13H,3-12H2,1-2H3,(H2,19,20,21);1H
InChIKeyLRPWSEBWMBFKNY-UHFFFAOYSA-N
MW450.33 g/mol
LogP3.38
Rot. Bonds7

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

2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109474342) has the molecular formula C15H30F3IN4 and a molecular weight of 450.33 g/mol. Its IUPAC name is 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109474342
Molecular FormulaC15H30F3IN4
Molecular Weight450.33 g/mol
Exact Mass450.15
IUPAC Name2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCCN1CCCCC1C)NCCC(F)(F)F.I
InChIInChI=1S/C15H29F3N4.HI/c1-13-7-3-5-11-22(13)12-6-4-9-20-14(19-2)21-10-8-15(16,17)18;/h13H,3-12H2,1-2H3,(H2,19,20,21);1H
InChIKeyLRPWSEBWMBFKNY-UHFFFAOYSA-N
XLogP3.38
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 53.38
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,N'-di(propan-2-yl)piperidine-1-carboximidamide
CID 14423432
N'-(N'-cyclohexylcarbamimidoyl)-4,4-difluoropiperidine-1-carboximidamide
CID 154494480
N-(N'-cyclopropylcarbamimidoyl)-4,4-difluoropiperidine-1-carboximidamide
CID 176520831
N-(N'-cyclohexylcarbamimidoyl)-4,4-difluoropiperidine-1-carboximidamide
CID 176520832
N-[N'-(3,3-difluorohexyl)carbamimidoyl]-4,4-difluoropiperidine-1-carboximidamide
CID 176531045
N-(N'-cyclohexylcarbamimidoyl)-4,4-difluoropiperidine-1-carboximidamide;hydrochloride
CID 176542819
1-piperidin-1-ium-1-ylidene-N,N'-di(propan-2-yl)methanediamine
CID 101490813
2-Methyl-1-(3-piperidin-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 84584164
N'-methyl-N-(2-propylcyclopropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376058
N'-methyl-N-(2-propylcyclopropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376059
N-(3-cyclopropylpropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376074
N-(3-cyclopropylpropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376075

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109474342) is 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(/NCCCCN1CCCCC1C)NCCC(F)(F)F.I.
What is the InChIKey of 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is LRPWSEBWMBFKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4.HI/c1-13-7-3-5-11-22(13)12-6-4-9-20-14(19-2)21-10-8-15(16,17)18;/h13H,3-12H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 450.33 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109474342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).