2-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine

C23H28FN5 — CID 111285825

IUPAC2-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine
SMILESCCN/C(=N\CCc1nccn1Cc1ccccc1)N(C)Cc1cccc(F)c1
InChIInChI=1S/C23H28FN5/c1-3-25-23(28(2)17-20-10-7-11-21(24)16-20)27-13-12-22-26-14-15-29(22)18-19-8-5-4-6-9-19/h4-11,14-16H,3,12-13,17-18H2,1-2H3,(H,25,27)
InChIKeyWLJHNANDQDJYMD-UHFFFAOYSA-N
MW393.51 g/mol
LogP3.71
Rot. Bonds8

About 2-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine

2-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine (PubChem CID 111285825) has the molecular formula C23H28FN5 and a molecular weight of 393.51 g/mol. Its IUPAC name is 2-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine.

Molecular Properties

Compound Name2-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine
PubChem CID111285825
Molecular FormulaC23H28FN5
Molecular Weight393.51 g/mol
Exact Mass393.23
IUPAC Name2-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine
SMILESCCN/C(=N\CCc1nccn1Cc1ccccc1)N(C)Cc1cccc(F)c1
InChIInChI=1S/C23H28FN5/c1-3-25-23(28(2)17-20-10-7-11-21(24)16-20)27-13-12-22-26-14-15-29(22)18-19-8-5-4-6-9-19/h4-11,14-16H,3,12-13,17-18H2,1-2H3,(H,25,27)
InChIKeyWLJHNANDQDJYMD-UHFFFAOYSA-N
XLogP3.71
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.71
H-Bond Donors ≤ 51
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

2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methylguanidine
CID 111296863
2-[2-(1-benzylimidazol-2-yl)ethyl]-1,3-diethylguanidine
CID 110914921
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 111285481
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111286486
2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111797593
2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134056
3-ethyl-2-(2-ethylsulfonylethyl)-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 111285941
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-prop-2-enylguanidine
CID 111285057
3-[2-(1-benzylimidazol-2-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299450
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111286495
2-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423043
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-prop-2-enylguanidine;hydroiodide
CID 111285056

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine?
The IUPAC name of 2-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine (CID 111285825) is 2-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine.
What is the SMILES notation for 2-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine?
The canonical SMILES for 2-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine is CCN/C(=N\CCc1nccn1Cc1ccccc1)N(C)Cc1cccc(F)c1.
What is the InChIKey of 2-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine?
The InChIKey is WLJHNANDQDJYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5/c1-3-25-23(28(2)17-20-10-7-11-21(24)16-20)27-13-12-22-26-14-15-29(22)18-19-8-5-4-6-9-19/h4-11,14-16H,3,12-13,17-18H2,1-2H3,(H,25,27).
What are the key properties of 2-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine?
2-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine has a molecular weight of 393.51 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine is sourced from PubChem (CID 111285825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).