1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine

C19H28ClF3N4 — CID 111968515

IUPAC1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESC/N=C(\NCCc1ccc(Cl)cc1)NCCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C19H28ClF3N4/c1-24-18(25-10-6-15-2-4-17(20)5-3-15)26-11-7-16-8-12-27(13-9-16)14-19(21,22)23/h2-5,16H,6-14H2,1H3,(H2,24,25,26)
InChIKeyKRAKFNJGFMIMNU-UHFFFAOYSA-N
MW404.91 g/mol
LogP3.71
Rot. Bonds7

About 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine

1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (PubChem CID 111968515) has the molecular formula C19H28ClF3N4 and a molecular weight of 404.91 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
PubChem CID111968515
Molecular FormulaC19H28ClF3N4
Molecular Weight404.91 g/mol
Exact Mass404.20
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESC/N=C(\NCCc1ccc(Cl)cc1)NCCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C19H28ClF3N4/c1-24-18(25-10-6-15-2-4-17(20)5-3-15)26-11-7-16-8-12-27(13-9-16)14-19(21,22)23/h2-5,16H,6-14H2,1H3,(H2,24,25,26)
InChIKeyKRAKFNJGFMIMNU-UHFFFAOYSA-N
XLogP3.71
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.91
LogP ≤ 53.71
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'}

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Related Compounds

1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111196874
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 111969118
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111968475
2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111968499
N-[2-(4-chlorophenyl)ethyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 86991814
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
CID 111228745
2-methyl-1-(naphthalen-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 111998688
1-(2-cyclopropylethyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111604568
2-methyl-1-(2-methylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111968459
1-[2-(4-chlorophenyl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111196239
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 111969094
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 111997676

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (CID 111968515) is 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is C/N=C(\NCCc1ccc(Cl)cc1)NCCC1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The InChIKey is KRAKFNJGFMIMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClF3N4/c1-24-18(25-10-6-15-2-4-17(20)5-3-15)26-11-7-16-8-12-27(13-9-16)14-19(21,22)23/h2-5,16H,6-14H2,1H3,(H2,24,25,26).
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine has a molecular weight of 404.91 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is sourced from PubChem (CID 111968515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).