1-ethyl-3-[(E)-pent-3-enyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

C17H24F3N3O — CID 111587757

IUPAC1-ethyl-3-[(E)-pent-3-enyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESC/C=C/CCN/C(=N/Cc1ccc(OCC(F)(F)F)cc1)NCC
InChIInChI=1S/C17H24F3N3O/c1-3-5-6-11-22-16(21-4-2)23-12-14-7-9-15(10-8-14)24-13-17(18,19)20/h3,5,7-10H,4,6,11-13H2,1-2H3,(H2,21,22,23)/b5-3+
InChIKeyZNLKQIJWDAPQSS-HWKANZROSA-N
MW343.39 g/mol
LogP3.65
Rot. Bonds8

About 1-ethyl-3-[(E)-pent-3-enyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

1-ethyl-3-[(E)-pent-3-enyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (PubChem CID 111587757) has the molecular formula C17H24F3N3O and a molecular weight of 343.39 g/mol. Its IUPAC name is 1-ethyl-3-[(E)-pent-3-enyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(E)-pent-3-enyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
PubChem CID111587757
Molecular FormulaC17H24F3N3O
Molecular Weight343.39 g/mol
Exact Mass343.19
IUPAC Name1-ethyl-3-[(E)-pent-3-enyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESC/C=C/CCN/C(=N/Cc1ccc(OCC(F)(F)F)cc1)NCC
InChIInChI=1S/C17H24F3N3O/c1-3-5-6-11-22-16(21-4-2)23-12-14-7-9-15(10-8-14)24-13-17(18,19)20/h3,5,7-10H,4,6,11-13H2,1-2H3,(H2,21,22,23)/b5-3+
InChIKeyZNLKQIJWDAPQSS-HWKANZROSA-N
XLogP3.65
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(2-methoxyethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110939893
3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N-propylpropanamide
CID 111871351
1-ethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111870920
1-ethyl-3-(2-sulfamoylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111872073
1-ethyl-3-(2-sulfamoylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111872072
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111870927
tert-butyl N-[2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111872665
propan-2-yl 3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propanoate
CID 111870949
N-benzyl-3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide
CID 111872705
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111214629
1-ethyl-3-(2-pyrazol-1-ylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111872422
1-ethyl-3-(2-pyridin-3-ylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871605

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(E)-pent-3-enyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(E)-pent-3-enyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (CID 111587757) is 1-ethyl-3-[(E)-pent-3-enyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(E)-pent-3-enyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(E)-pent-3-enyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is C/C=C/CCN/C(=N/Cc1ccc(OCC(F)(F)F)cc1)NCC.
What is the InChIKey of 1-ethyl-3-[(E)-pent-3-enyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The InChIKey is ZNLKQIJWDAPQSS-HWKANZROSA-N. The full InChI is InChI=1S/C17H24F3N3O/c1-3-5-6-11-22-16(21-4-2)23-12-14-7-9-15(10-8-14)24-13-17(18,19)20/h3,5,7-10H,4,6,11-13H2,1-2H3,(H2,21,22,23)/b5-3+.
What are the key properties of 1-ethyl-3-[(E)-pent-3-enyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
1-ethyl-3-[(E)-pent-3-enyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine has a molecular weight of 343.39 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(E)-pent-3-enyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111587757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).