2-methyl-1-(1-propylpiperidin-4-yl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine

C20H31F3N4O — CID 111019701

IUPAC2-methyl-1-(1-propylpiperidin-4-yl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
SMILESCCCN1CCC(N/C(=N/C)NCc2ccc(COCC(F)(F)F)cc2)CC1
InChIInChI=1S/C20H31F3N4O/c1-3-10-27-11-8-18(9-12-27)26-19(24-2)25-13-16-4-6-17(7-5-16)14-28-15-20(21,22)23/h4-7,18H,3,8-15H2,1-2H3,(H2,24,25,26)
InChIKeyCQJPMEJONQHDLW-UHFFFAOYSA-N
MW400.49 g/mol
LogP3.30
Rot. Bonds8

About 2-methyl-1-(1-propylpiperidin-4-yl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine

2-methyl-1-(1-propylpiperidin-4-yl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine (PubChem CID 111019701) has the molecular formula C20H31F3N4O and a molecular weight of 400.49 g/mol. Its IUPAC name is 2-methyl-1-(1-propylpiperidin-4-yl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(1-propylpiperidin-4-yl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
PubChem CID111019701
Molecular FormulaC20H31F3N4O
Molecular Weight400.49 g/mol
Exact Mass400.24
IUPAC Name2-methyl-1-(1-propylpiperidin-4-yl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
SMILESCCCN1CCC(N/C(=N/C)NCc2ccc(COCC(F)(F)F)cc2)CC1
InChIInChI=1S/C20H31F3N4O/c1-3-10-27-11-8-18(9-12-27)26-19(24-2)25-13-16-4-6-17(7-5-16)14-28-15-20(21,22)23/h4-7,18H,3,8-15H2,1-2H3,(H2,24,25,26)
InChIKeyCQJPMEJONQHDLW-UHFFFAOYSA-N
XLogP3.30
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.30
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-methylphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018490
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019232
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019262
2-methyl-1-(1-propylpiperidin-4-yl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111020062
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111780253
1-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111791587
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111019247
2-methyl-1-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111017051
1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017704
N-cyclohexyl-2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111856506
2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111856871
N-butan-2-yl-4-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]benzamide
CID 111017901

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-propylpiperidin-4-yl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(1-propylpiperidin-4-yl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine (CID 111019701) is 2-methyl-1-(1-propylpiperidin-4-yl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(1-propylpiperidin-4-yl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(1-propylpiperidin-4-yl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine is CCCN1CCC(N/C(=N/C)NCc2ccc(COCC(F)(F)F)cc2)CC1.
What is the InChIKey of 2-methyl-1-(1-propylpiperidin-4-yl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The InChIKey is CQJPMEJONQHDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N4O/c1-3-10-27-11-8-18(9-12-27)26-19(24-2)25-13-16-4-6-17(7-5-16)14-28-15-20(21,22)23/h4-7,18H,3,8-15H2,1-2H3,(H2,24,25,26).
What are the key properties of 2-methyl-1-(1-propylpiperidin-4-yl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
2-methyl-1-(1-propylpiperidin-4-yl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine has a molecular weight of 400.49 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-propylpiperidin-4-yl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111019701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).