2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

C19H29F3N4O — CID 111870881

IUPAC2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCCN1CCCC(C)C1)NCc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C19H29F3N4O/c1-15-4-3-10-26(13-15)11-9-24-18(23-2)25-12-16-5-7-17(8-6-16)27-14-19(20,21)22/h5-8,15H,3-4,9-14H2,1-2H3,(H2,23,24,25)
InChIKeyXIHYGMJBIIIZLX-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.02
Rot. Bonds7

About 2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (PubChem CID 111870881) has the molecular formula C19H29F3N4O and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
PubChem CID111870881
Molecular FormulaC19H29F3N4O
Molecular Weight386.46 g/mol
Exact Mass386.23
IUPAC Name2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCCN1CCCC(C)C1)NCc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C19H29F3N4O/c1-15-4-3-10-26(13-15)11-9-24-18(23-2)25-12-16-5-7-17(8-6-16)27-14-19(20,21)22/h5-8,15H,3-4,9-14H2,1-2H3,(H2,23,24,25)
InChIKeyXIHYGMJBIIIZLX-UHFFFAOYSA-N
XLogP3.02
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-methyl-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111393941
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 111409985
1-[(3-chlorophenyl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 111176822
1-[(4-chlorophenyl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111130729
N-[4-(3-methylpiperidin-1-yl)butyl]-4-(2,2,2-trifluoroethoxy)benzamide
CID 55717539
2-cyclohexyl-N-[2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111870857
1-(3-methoxypropyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 110973933
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine
CID 111169228
1-(3-butoxypropyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111239614
1-[3-(dimethylamino)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871999
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111181694
1,2-dimethyl-3-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 51116821

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (CID 111870881) is 2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is C/N=C(\NCCN1CCCC(C)C1)NCc1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The InChIKey is XIHYGMJBIIIZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4O/c1-15-4-3-10-26(13-15)11-9-24-18(23-2)25-12-16-5-7-17(8-6-16)27-14-19(20,21)22/h5-8,15H,3-4,9-14H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine has a molecular weight of 386.46 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111870881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).