1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine

C21H34F3N3O3 — CID 111693714

IUPAC1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
SMILESCCCCOCCOCCN/C(=N/Cc1ccc(COCC(F)(F)F)cc1)NCC
InChIInChI=1S/C21H34F3N3O3/c1-3-5-11-28-13-14-29-12-10-26-20(25-4-2)27-15-18-6-8-19(9-7-18)16-30-17-21(22,23)24/h6-9H,3-5,10-17H2,1-2H3,(H2,25,26,27)
InChIKeyPHBPCLVOVRTEPV-UHFFFAOYSA-N
MW433.52 g/mol
LogP3.65
Rot. Bonds15

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

1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine (PubChem CID 111693714) has the molecular formula C21H34F3N3O3 and a molecular weight of 433.52 g/mol. Its IUPAC name is 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
PubChem CID111693714
Molecular FormulaC21H34F3N3O3
Molecular Weight433.52 g/mol
Exact Mass433.26
IUPAC Name1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
SMILESCCCCOCCOCCN/C(=N/Cc1ccc(COCC(F)(F)F)cc1)NCC
InChIInChI=1S/C21H34F3N3O3/c1-3-5-11-28-13-14-29-12-10-26-20(25-4-2)27-15-18-6-8-19(9-7-18)16-30-17-21(22,23)24/h6-9H,3-5,10-17H2,1-2H3,(H2,25,26,27)
InChIKeyPHBPCLVOVRTEPV-UHFFFAOYSA-N
XLogP3.65
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111856938
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111402443
1-ethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111870920
1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420597
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111870927
N-[2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111856632
1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111857518
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857840
1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111644220
1-ethyl-3-(2-pyrazol-1-ylethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111857925
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111693244
propan-2-yl 3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]propanoate
CID 111856616

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine (CID 111693714) is 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine is CCCCOCCOCCN/C(=N/Cc1ccc(COCC(F)(F)F)cc1)NCC.
What is the InChIKey of 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The InChIKey is PHBPCLVOVRTEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F3N3O3/c1-3-5-11-28-13-14-29-12-10-26-20(25-4-2)27-15-18-6-8-19(9-7-18)16-30-17-21(22,23)24/h6-9H,3-5,10-17H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine has a molecular weight of 433.52 g/mol, XLogP of 3.65, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111693714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).