2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine

C24H33N3O3S — CID 111614903

IUPAC2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC1CCCC1)NCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H33N3O3S/c1-3-25-24(26-17-16-19-12-14-22(15-13-19)31(2,28)29)27-18-20-8-4-7-11-23(20)30-21-9-5-6-10-21/h4,7-8,11-15,21H,3,5-6,9-10,16-18H2,1-2H3,(H2,25,26,27)
InChIKeyFWFUKETVBDZKKR-UHFFFAOYSA-N
MW443.61 g/mol
LogP3.71
Rot. Bonds9

About 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine

2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine (PubChem CID 111614903) has the molecular formula C24H33N3O3S and a molecular weight of 443.61 g/mol. Its IUPAC name is 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
PubChem CID111614903
Molecular FormulaC24H33N3O3S
Molecular Weight443.61 g/mol
Exact Mass443.22
IUPAC Name2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC1CCCC1)NCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H33N3O3S/c1-3-25-24(26-17-16-19-12-14-22(15-13-19)31(2,28)29)27-18-20-8-4-7-11-23(20)30-21-9-5-6-10-21/h4,7-8,11-15,21H,3,5-6,9-10,16-18H2,1-2H3,(H2,25,26,27)
InChIKeyFWFUKETVBDZKKR-UHFFFAOYSA-N
XLogP3.71
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 53.71
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-cyclobutyloxyphenyl)methyl]-1-ethyl-3-propylguanidine
CID 111625952
2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 111625872
1-butyl-2-[(2-cyclobutyloxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111625927
N-[2-[[N'-[(2-cyclopentyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111928033
N-[2-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111625873
1-ethyl-2-[2-(2-methoxyphenyl)ethyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614344
2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474276
2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine
CID 111127294
2-[(2-cyclobutyloxyphenyl)methyl]-1-cyclopentyl-3-ethylguanidine
CID 111791028
3-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111625972
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111575230
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614064

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The IUPAC name of 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine (CID 111614903) is 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine.
What is the SMILES notation for 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The canonical SMILES for 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine is CCN/C(=N\Cc1ccccc1OC1CCCC1)NCCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The InChIKey is FWFUKETVBDZKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3S/c1-3-25-24(26-17-16-19-12-14-22(15-13-19)31(2,28)29)27-18-20-8-4-7-11-23(20)30-21-9-5-6-10-21/h4,7-8,11-15,21H,3,5-6,9-10,16-18H2,1-2H3,(H2,25,26,27).
What are the key properties of 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine has a molecular weight of 443.61 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine is sourced from PubChem (CID 111614903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).