1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine

C19H31F3N4O — CID 111857518

IUPAC1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCCN(C)C(C)C
InChIInChI=1S/C19H31F3N4O/c1-5-23-18(24-10-11-26(4)15(2)3)25-12-16-6-8-17(9-7-16)13-27-14-19(20,21)22/h6-9,15H,5,10-14H2,1-4H3,(H2,23,24,25)
InChIKeyUSXSDQFQSLVUPO-UHFFFAOYSA-N
MW388.48 g/mol
LogP3.16
Rot. Bonds10

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

1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine (PubChem CID 111857518) has the molecular formula C19H31F3N4O and a molecular weight of 388.48 g/mol. Its IUPAC name is 1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
PubChem CID111857518
Molecular FormulaC19H31F3N4O
Molecular Weight388.48 g/mol
Exact Mass388.24
IUPAC Name1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCCN(C)C(C)C
InChIInChI=1S/C19H31F3N4O/c1-5-23-18(24-10-11-26(4)15(2)3)25-12-16-6-8-17(9-7-16)13-27-14-19(20,21)22/h6-9,15H,5,10-14H2,1-4H3,(H2,23,24,25)
InChIKeyUSXSDQFQSLVUPO-UHFFFAOYSA-N
XLogP3.16
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 53.16
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-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857840
1-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111856938
N-[2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111856632
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111402443
propan-2-yl 3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]propanoate
CID 111856616
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111131057
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111693714
3-ethyl-1,1-dimethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111856596
1-ethyl-3-(2-pyrazol-1-ylethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111857925
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111340799
1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111998239
1-ethyl-3-(2-imidazol-1-ylethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111856914

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine (CID 111857518) is 1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCCN(C)C(C)C.
What is the InChIKey of 1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The InChIKey is USXSDQFQSLVUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F3N4O/c1-5-23-18(24-10-11-26(4)15(2)3)25-12-16-6-8-17(9-7-16)13-27-14-19(20,21)22/h6-9,15H,5,10-14H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine has a molecular weight of 388.48 g/mol, XLogP of 3.16, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111857518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).