1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine

C18H24N4OS — CID 111536121

IUPAC1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncc(CC)s1)NCC1Cc2ccccc2O1
InChIInChI=1S/C18H24N4OS/c1-3-15-11-20-17(24-15)12-22-18(19-4-2)21-10-14-9-13-7-5-6-8-16(13)23-14/h5-8,11,14H,3-4,9-10,12H2,1-2H3,(H2,19,21,22)
InChIKeyBCMXSXXQBFYREN-UHFFFAOYSA-N
MW344.48 g/mol
LogP2.76
Rot. Bonds6

About 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine (PubChem CID 111536121) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
PubChem CID111536121
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncc(CC)s1)NCC1Cc2ccccc2O1
InChIInChI=1S/C18H24N4OS/c1-3-15-11-20-17(24-15)12-22-18(19-4-2)21-10-14-9-13-7-5-6-8-16(13)23-14/h5-8,11,14H,3-4,9-10,12H2,1-2H3,(H2,19,21,22)
InChIKeyBCMXSXXQBFYREN-UHFFFAOYSA-N
XLogP2.76
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.76
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

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111535878
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111949857
2-(cyclopropylmethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide
CID 111868433
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111535575
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215961
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine
CID 111949747
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3-ethylguanidine
CID 111949461
4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873801
1-cyclopropyl-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111495600
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111950126
1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111534448
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111590574

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine (CID 111536121) is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine is CCN/C(=N\Cc1ncc(CC)s1)NCC1Cc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine?
The InChIKey is BCMXSXXQBFYREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-3-15-11-20-17(24-15)12-22-18(19-4-2)21-10-14-9-13-7-5-6-8-16(13)23-14/h5-8,11,14H,3-4,9-10,12H2,1-2H3,(H2,19,21,22).
What are the key properties of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine?
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine has a molecular weight of 344.48 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111536121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).