2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine

C19H27N5O — CID 75423791

IUPAC2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CCc1ccc2c(c1)CCO2)NCCc1cnn(C)c1
InChIInChI=1S/C19H27N5O/c1-3-20-19(22-10-7-16-13-23-24(2)14-16)21-9-6-15-4-5-18-17(12-15)8-11-25-18/h4-5,12-14H,3,6-11H2,1-2H3,(H2,20,21,22)
InChIKeyRLIVTMCUSLDDDR-UHFFFAOYSA-N
MW341.46 g/mol
LogP1.70
Rot. Bonds7

About 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine

2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine (PubChem CID 75423791) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
PubChem CID75423791
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CCc1ccc2c(c1)CCO2)NCCc1cnn(C)c1
InChIInChI=1S/C19H27N5O/c1-3-20-19(22-10-7-16-13-23-24(2)14-16)21-9-6-15-4-5-18-17(12-15)8-11-25-18/h4-5,12-14H,3,6-11H2,1-2H3,(H2,20,21,22)
InChIKeyRLIVTMCUSLDDDR-UHFFFAOYSA-N
XLogP1.70
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 51.70
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-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111379294
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111563533
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111563977
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(2-fluorophenyl)ethyl]guanidine
CID 111563348
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111562933
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111563760
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethylguanidine;hydroiodide
CID 111562863
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111563323
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111562403
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111563130
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111563759
2-[2-(diethylamino)propyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111563393

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
The IUPAC name of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine (CID 75423791) is 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
The canonical SMILES for 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine is CCN/C(=N\CCc1ccc2c(c1)CCO2)NCCc1cnn(C)c1.
What is the InChIKey of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
The InChIKey is RLIVTMCUSLDDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O/c1-3-20-19(22-10-7-16-13-23-24(2)14-16)21-9-6-15-4-5-18-17(12-15)8-11-25-18/h4-5,12-14H,3,6-11H2,1-2H3,(H2,20,21,22).
What are the key properties of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine has a molecular weight of 341.46 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 75423791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).