2-methyl-1-(2-methyl-3-piperidin-1-ylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C14H28F3IN4 — CID 109474102

IUPAC2-methyl-1-(2-methyl-3-piperidin-1-ylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCC(C)CN1CCCCC1.I
InChIInChI=1S/C14H27F3N4.HI/c1-12(11-21-8-4-3-5-9-21)10-20-13(18-2)19-7-6-14(15,16)17;/h12H,3-11H2,1-2H3,(H2,18,19,20);1H
InChIKeyDHQBOLZJVFNAGF-UHFFFAOYSA-N
MW436.30 g/mol
LogP2.84
Rot. Bonds6

About 2-methyl-1-(2-methyl-3-piperidin-1-ylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

2-methyl-1-(2-methyl-3-piperidin-1-ylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109474102) has the molecular formula C14H28F3IN4 and a molecular weight of 436.30 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-3-piperidin-1-ylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-3-piperidin-1-ylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109474102
Molecular FormulaC14H28F3IN4
Molecular Weight436.30 g/mol
Exact Mass436.13
IUPAC Name2-methyl-1-(2-methyl-3-piperidin-1-ylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCC(C)CN1CCCCC1.I
InChIInChI=1S/C14H27F3N4.HI/c1-12(11-21-8-4-3-5-9-21)10-20-13(18-2)19-7-6-14(15,16)17;/h12H,3-11H2,1-2H3,(H2,18,19,20);1H
InChIKeyDHQBOLZJVFNAGF-UHFFFAOYSA-N
XLogP2.84
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.30
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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'-(cyclopropylmethyl)carbamimidoyl]-4,4-difluoropiperidine-1-carboximidamide
CID 176520828
N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376134
N-(2-cyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376542
N-(2-ethylbutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376572
N-ethyl-N'-pentyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376882
N'-methyl-N-(2-methylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377116
N'-methyl-N-pentyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377120
N'-methyl-N-pentyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377121
N'-methyl-N-(5,5,5-trifluoropentyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377450
N'-methyl-N-(4-methylpentyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377578
N'-methyl-N-(4-methylpentyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377579
N'-methyl-N-(3-methylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377596

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-3-piperidin-1-ylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methyl-3-piperidin-1-ylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109474102) is 2-methyl-1-(2-methyl-3-piperidin-1-ylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methyl-3-piperidin-1-ylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methyl-3-piperidin-1-ylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(\NCCC(F)(F)F)NCC(C)CN1CCCCC1.I.
What is the InChIKey of 2-methyl-1-(2-methyl-3-piperidin-1-ylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is DHQBOLZJVFNAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N4.HI/c1-12(11-21-8-4-3-5-9-21)10-20-13(18-2)19-7-6-14(15,16)17;/h12H,3-11H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-(2-methyl-3-piperidin-1-ylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-methyl-1-(2-methyl-3-piperidin-1-ylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 436.30 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-3-piperidin-1-ylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109474102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).