2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine

C21H31N5S — CID 111530313

IUPAC2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESCCN/C(=N\CCc1nccn1Cc1ccccc1)NC1CCC(SC)C1
InChIInChI=1S/C21H31N5S/c1-3-22-21(25-18-9-10-19(15-18)27-2)24-12-11-20-23-13-14-26(20)16-17-7-5-4-6-8-17/h4-8,13-14,18-19H,3,9-12,15-16H2,1-2H3,(H2,22,24,25)
InChIKeyQEXIBALDQOYHED-UHFFFAOYSA-N
MW385.58 g/mol
LogP3.31
Rot. Bonds8

About 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine

2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine (PubChem CID 111530313) has the molecular formula C21H31N5S and a molecular weight of 385.58 g/mol. Its IUPAC name is 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine.

Molecular Properties

Compound Name2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine
PubChem CID111530313
Molecular FormulaC21H31N5S
Molecular Weight385.58 g/mol
Exact Mass385.23
IUPAC Name2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESCCN/C(=N\CCc1nccn1Cc1ccccc1)NC1CCC(SC)C1
InChIInChI=1S/C21H31N5S/c1-3-22-21(25-18-9-10-19(15-18)27-2)24-12-11-20-23-13-14-26(20)16-17-7-5-4-6-8-17/h4-8,13-14,18-19H,3,9-12,15-16H2,1-2H3,(H2,22,24,25)
InChIKeyQEXIBALDQOYHED-UHFFFAOYSA-N
XLogP3.31
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.58
LogP ≤ 53.31
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'}

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Related Compounds

2-[2-(1-benzylimidazol-2-yl)ethyl]-1,3-diethylguanidine
CID 110914921
2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134056
2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111979203
1-ethyl-3-(3-methylsulfanylcyclohexyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111995903
N-[2-[[N'-[2-(1-benzylimidazol-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111926929
2-[2-(2-ethoxyphenyl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530869
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-phenoxyethyl)guanidine
CID 111529147
2-[2-[benzyl(methyl)amino]ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528172
2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111196825
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111528591
2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-heptan-2-ylguanidine
CID 111195492
2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine
CID 111209049

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine?
The IUPAC name of 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine (CID 111530313) is 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine.
What is the SMILES notation for 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine?
The canonical SMILES for 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine is CCN/C(=N\CCc1nccn1Cc1ccccc1)NC1CCC(SC)C1.
What is the InChIKey of 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine?
The InChIKey is QEXIBALDQOYHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5S/c1-3-22-21(25-18-9-10-19(15-18)27-2)24-12-11-20-23-13-14-26(20)16-17-7-5-4-6-8-17/h4-8,13-14,18-19H,3,9-12,15-16H2,1-2H3,(H2,22,24,25).
What are the key properties of 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine?
2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine has a molecular weight of 385.58 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine is sourced from PubChem (CID 111530313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).