2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C19H28F3IN4O — CID 111268474

IUPAC2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCC(=O)N1CCCCC1C)NCc1cccc(C(F)(F)F)c1.I
InChIInChI=1S/C19H27F3N4O.HI/c1-14-6-3-4-11-26(14)17(27)9-10-24-18(23-2)25-13-15-7-5-8-16(12-15)19(20,21)22;/h5,7-8,12,14H,3-4,6,9-11,13H2,1-2H3,(H2,23,24,25);1H
InChIKeyGGCMOCJQRJZWFE-UHFFFAOYSA-N
MW512.36 g/mol
LogP3.78
Rot. Bonds5

About 2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111268474) has the molecular formula C19H28F3IN4O and a molecular weight of 512.36 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111268474
Molecular FormulaC19H28F3IN4O
Molecular Weight512.36 g/mol
Exact Mass512.13
IUPAC Name2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCC(=O)N1CCCCC1C)NCc1cccc(C(F)(F)F)c1.I
InChIInChI=1S/C19H27F3N4O.HI/c1-14-6-3-4-11-26(14)17(27)9-10-24-18(23-2)25-13-15-7-5-8-16(12-15)19(20,21)22;/h5,7-8,12,14H,3-4,6,9-11,13H2,1-2H3,(H2,23,24,25);1H
InChIKeyGGCMOCJQRJZWFE-UHFFFAOYSA-N
XLogP3.78
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.36
LogP ≤ 53.78
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

2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111892390
1-(2-methylpiperidin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethanone
CID 112768938
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267082
1-butyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111150639
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanamide
CID 111267241
1-ethyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267584
1-benzyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110953874
2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326876
1-(2-butoxyethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267700
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111010998
ethyl 4-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111330119
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111594682

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111268474) is 2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCC(=O)N1CCCCC1C)NCc1cccc(C(F)(F)F)c1.I.
What is the InChIKey of 2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is GGCMOCJQRJZWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4O.HI/c1-14-6-3-4-11-26(14)17(27)9-10-24-18(23-2)25-13-15-7-5-8-16(12-15)19(20,21)22;/h5,7-8,12,14H,3-4,6,9-11,13H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 512.36 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111268474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).