1-[1-(1-benzofuran-2-yl)ethyl]-2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethylguanidine

C22H31N5O — CID 109403000

IUPAC1-[1-(1-benzofuran-2-yl)ethyl]-2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1c(CC)nn(C)c1CC)NC(C)c1cc2ccccc2o1
InChIInChI=1S/C22H31N5O/c1-6-18-17(19(7-2)27(5)26-18)14-24-22(23-8-3)25-15(4)21-13-16-11-9-10-12-20(16)28-21/h9-13,15H,6-8,14H2,1-5H3,(H2,23,24,25)
InChIKeyQBSKQLSYHGTDHS-UHFFFAOYSA-N
MW381.52 g/mol
LogP4.11
Rot. Bonds7

About 1-[1-(1-benzofuran-2-yl)ethyl]-2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethylguanidine

1-[1-(1-benzofuran-2-yl)ethyl]-2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethylguanidine (PubChem CID 109403000) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-[1-(1-benzofuran-2-yl)ethyl]-2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[1-(1-benzofuran-2-yl)ethyl]-2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethylguanidine
PubChem CID109403000
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name1-[1-(1-benzofuran-2-yl)ethyl]-2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1c(CC)nn(C)c1CC)NC(C)c1cc2ccccc2o1
InChIInChI=1S/C22H31N5O/c1-6-18-17(19(7-2)27(5)26-18)14-24-22(23-8-3)25-15(4)21-13-16-11-9-10-12-20(16)28-21/h9-13,15H,6-8,14H2,1-5H3,(H2,23,24,25)
InChIKeyQBSKQLSYHGTDHS-UHFFFAOYSA-N
XLogP4.11
TPSA67.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.11
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-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[1-(2-methylphenyl)ethyl]guanidine
CID 109402410
1-[1-(1-benzofuran-2-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111378245
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 75468686
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine
CID 111378213
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111378176
2-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110033592
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111378253
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 109400756
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111378118
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine
CID 111378127
2-[[[1-(1-benzofuran-2-yl)ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111501435
1-[1-(1-benzofuran-2-yl)ethyl]-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine
CID 111498874

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzofuran-2-yl)ethyl]-2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethylguanidine?
The IUPAC name of 1-[1-(1-benzofuran-2-yl)ethyl]-2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethylguanidine (CID 109403000) is 1-[1-(1-benzofuran-2-yl)ethyl]-2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethylguanidine.
What is the SMILES notation for 1-[1-(1-benzofuran-2-yl)ethyl]-2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethylguanidine?
The canonical SMILES for 1-[1-(1-benzofuran-2-yl)ethyl]-2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethylguanidine is CCN/C(=N\Cc1c(CC)nn(C)c1CC)NC(C)c1cc2ccccc2o1.
What is the InChIKey of 1-[1-(1-benzofuran-2-yl)ethyl]-2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethylguanidine?
The InChIKey is QBSKQLSYHGTDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-6-18-17(19(7-2)27(5)26-18)14-24-22(23-8-3)25-15(4)21-13-16-11-9-10-12-20(16)28-21/h9-13,15H,6-8,14H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-[1-(1-benzofuran-2-yl)ethyl]-2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethylguanidine?
1-[1-(1-benzofuran-2-yl)ethyl]-2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethylguanidine has a molecular weight of 381.52 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzofuran-2-yl)ethyl]-2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethylguanidine is sourced from PubChem (CID 109403000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).