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

C19H32F3N5O — CID 110997657

IUPAC1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCc1cccnc1OCC(F)(F)F
InChIInChI=1S/C19H32F3N5O/c1-5-27(6-2)12-8-9-15(3)26-18(23-4)25-13-16-10-7-11-24-17(16)28-14-19(20,21)22/h7,10-11,15H,5-6,8-9,12-14H2,1-4H3,(H2,23,25,26)
InChIKeyNGQWNKJTPDNDDA-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.20
Rot. Bonds11

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

1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine (PubChem CID 110997657) has the molecular formula C19H32F3N5O and a molecular weight of 403.49 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
PubChem CID110997657
Molecular FormulaC19H32F3N5O
Molecular Weight403.49 g/mol
Exact Mass403.26
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCc1cccnc1OCC(F)(F)F
InChIInChI=1S/C19H32F3N5O/c1-5-27(6-2)12-8-9-15(3)26-18(23-4)25-13-16-10-7-11-24-17(16)28-14-19(20,21)22/h7,10-11,15H,5-6,8-9,12-14H2,1-4H3,(H2,23,25,26)
InChIKeyNGQWNKJTPDNDDA-UHFFFAOYSA-N
XLogP3.20
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111000219
2-methyl-1-(4-methylpentyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111943202
1-[5-(diethylamino)pentan-2-yl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine
CID 110997907
1-[[2-(diethylaminomethyl)phenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 110999819
1-(2-ethylbutyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111890450
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-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 110997887
1-(3-methoxypropyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 110973223
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide
CID 111212928
1-(cyclopropylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111867448
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 111826793
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 109409772

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine (CID 110997657) is 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine is CCN(CC)CCCC(C)N/C(=N\C)NCc1cccnc1OCC(F)(F)F.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The InChIKey is NGQWNKJTPDNDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32F3N5O/c1-5-27(6-2)12-8-9-15(3)26-18(23-4)25-13-16-10-7-11-24-17(16)28-14-19(20,21)22/h7,10-11,15H,5-6,8-9,12-14H2,1-4H3,(H2,23,25,26).
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine has a molecular weight of 403.49 g/mol, XLogP of 3.20, 11 rotatable bonds, 2 hydrogen bond donors, and 4 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)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 110997657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).