2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine

C18H27N3OS — CID 111530703

IUPAC2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESCCN/C(=N\CC1Cc2ccccc2O1)NC1CCC(SC)C1
InChIInChI=1S/C18H27N3OS/c1-3-19-18(21-14-8-9-16(11-14)23-2)20-12-15-10-13-6-4-5-7-17(13)22-15/h4-7,14-16H,3,8-12H2,1-2H3,(H2,19,20,21)
InChIKeyPWJUKQGLEAWAQU-UHFFFAOYSA-N
MW333.50 g/mol
LogP2.83
Rot. Bonds5

About 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine

2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine (PubChem CID 111530703) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine
PubChem CID111530703
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC Name2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESCCN/C(=N\CC1Cc2ccccc2O1)NC1CCC(SC)C1
InChIInChI=1S/C18H27N3OS/c1-3-19-18(21-14-8-9-16(11-14)23-2)20-12-15-10-13-6-4-5-7-17(13)22-15/h4-7,14-16H,3,8-12H2,1-2H3,(H2,19,20,21)
InChIKeyPWJUKQGLEAWAQU-UHFFFAOYSA-N
XLogP2.83
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 52.83
H-Bond Donors ≤ 52
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-[benzyl(methyl)amino]ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528172
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]guanidine
CID 111950515
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111895315
2-(cyclopropylmethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide
CID 111868433
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-phenoxyethyl)guanidine
CID 111529147
1-ethyl-2-(2-methylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529897
1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide
CID 111949308
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530637
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111246599
N-[2-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111949107
tert-butyl N-[3-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111886479
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111527898

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine (CID 111530703) is 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine is CCN/C(=N\CC1Cc2ccccc2O1)NC1CCC(SC)C1.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine?
The InChIKey is PWJUKQGLEAWAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-3-19-18(21-14-8-9-16(11-14)23-2)20-12-15-10-13-6-4-5-7-17(13)22-15/h4-7,14-16H,3,8-12H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine?
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine has a molecular weight of 333.50 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine is sourced from PubChem (CID 111530703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).