1-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C20H32F3IN4 — CID 109474780

IUPAC1-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCc1ccccc1CN1CC(C)CC(C)C1.I
InChIInChI=1S/C20H31F3N4.HI/c1-15-10-16(2)13-27(12-15)14-18-7-5-4-6-17(18)11-26-19(24-3)25-9-8-20(21,22)23;/h4-7,15-16H,8-14H2,1-3H3,(H2,24,25,26);1H
InChIKeyBXXCGRPVKUKSCP-UHFFFAOYSA-N
MW512.40 g/mol
LogP4.40
Rot. Bonds6

About 1-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109474780) has the molecular formula C20H32F3IN4 and a molecular weight of 512.40 g/mol. Its IUPAC name is 1-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109474780
Molecular FormulaC20H32F3IN4
Molecular Weight512.40 g/mol
Exact Mass512.16
IUPAC Name1-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCc1ccccc1CN1CC(C)CC(C)C1.I
InChIInChI=1S/C20H31F3N4.HI/c1-15-10-16(2)13-27(12-15)14-18-7-5-4-6-17(18)11-26-19(24-3)25-9-8-20(21,22)23;/h4-7,15-16H,8-14H2,1-3H3,(H2,24,25,26);1H
InChIKeyBXXCGRPVKUKSCP-UHFFFAOYSA-N
XLogP4.40
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.40
LogP ≤ 54.40
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

1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472230
N-tert-butyl-2-[[N-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111384547
1-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953471
1-[(2-chlorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778388
2-methyl-1-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473541
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111986062
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472519
2-methyl-1-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472012
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111778467
1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110977785
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 112000000
1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111265313

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109474780) is 1-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(\NCCC(F)(F)F)NCc1ccccc1CN1CC(C)CC(C)C1.I.
What is the InChIKey of 1-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is BXXCGRPVKUKSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N4.HI/c1-15-10-16(2)13-27(12-15)14-18-7-5-4-6-17(18)11-26-19(24-3)25-9-8-20(21,22)23;/h4-7,15-16H,8-14H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 1-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 512.40 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109474780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).