1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

C20H33F3N4O — CID 111000219

IUPAC1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCc1ccccc1OCC(F)(F)F
InChIInChI=1S/C20H33F3N4O/c1-5-27(6-2)13-9-10-16(3)26-19(24-4)25-14-17-11-7-8-12-18(17)28-15-20(21,22)23/h7-8,11-12,16H,5-6,9-10,13-15H2,1-4H3,(H2,24,25,26)
InChIKeyJHEGCEFBJZHWKH-UHFFFAOYSA-N
MW402.51 g/mol
LogP3.80
Rot. Bonds11

About 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (PubChem CID 111000219) has the molecular formula C20H33F3N4O and a molecular weight of 402.51 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
PubChem CID111000219
Molecular FormulaC20H33F3N4O
Molecular Weight402.51 g/mol
Exact Mass402.26
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCc1ccccc1OCC(F)(F)F
InChIInChI=1S/C20H33F3N4O/c1-5-27(6-2)13-9-10-16(3)26-19(24-4)25-14-17-11-7-8-12-18(17)28-15-20(21,22)23/h7-8,11-12,16H,5-6,9-10,13-15H2,1-4H3,(H2,24,25,26)
InChIKeyJHEGCEFBJZHWKH-UHFFFAOYSA-N
XLogP3.80
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 53.80
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

1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 110997657
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 111826793
1-[[2-(diethylaminomethyl)phenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 110999819
1-[5-(diethylamino)pentan-2-yl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine
CID 110997907
1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111000561
1-[5-(diethylamino)pentan-2-yl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111000156
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 110997887
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(2-methylphenoxy)ethyl]guanidine
CID 111000113
1-[5-(diethylamino)pentan-2-yl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 110999507
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 110999901
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 110999825
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(3-phenoxypropyl)guanidine
CID 110999013

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (CID 111000219) is 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is CCN(CC)CCCC(C)N/C(=N\C)NCc1ccccc1OCC(F)(F)F.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The InChIKey is JHEGCEFBJZHWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33F3N4O/c1-5-27(6-2)13-9-10-16(3)26-19(24-4)25-14-17-11-7-8-12-18(17)28-15-20(21,22)23/h7-8,11-12,16H,5-6,9-10,13-15H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine has a molecular weight of 402.51 g/mol, XLogP of 3.80, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111000219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).