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

C22H27N5O — CID 111562506

IUPAC1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1ccc2c(c1)CCO2)NCCn1c(C)nc2ccccc21
InChIInChI=1S/C22H27N5O/c1-16-26-19-5-3-4-6-20(19)27(16)13-12-25-22(23-2)24-11-9-17-7-8-21-18(15-17)10-14-28-21/h3-8,15H,9-14H2,1-2H3,(H2,23,24,25)
InChIKeyKWVHQPOALGKMJV-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.69
Rot. Bonds6

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

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine (PubChem CID 111562506) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
PubChem CID111562506
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1ccc2c(c1)CCO2)NCCn1c(C)nc2ccccc21
InChIInChI=1S/C22H27N5O/c1-16-26-19-5-3-4-6-20(19)27(16)13-12-25-22(23-2)24-11-9-17-7-8-21-18(15-17)10-14-28-21/h3-8,15H,9-14H2,1-2H3,(H2,23,24,25)
InChIKeyKWVHQPOALGKMJV-UHFFFAOYSA-N
XLogP2.69
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.69
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-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
CID 111562505
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111563852
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
CID 111214768
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111562794
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111562559
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111563468
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 111209372
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111563049
2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245028
2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide
CID 111563424
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111353134
1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 111131144

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine?
The IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine (CID 111562506) is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine?
The canonical SMILES for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine is C/N=C(\NCCc1ccc2c(c1)CCO2)NCCn1c(C)nc2ccccc21.
What is the InChIKey of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine?
The InChIKey is KWVHQPOALGKMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-16-26-19-5-3-4-6-20(19)27(16)13-12-25-22(23-2)24-11-9-17-7-8-21-18(15-17)10-14-28-21/h3-8,15H,9-14H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine?
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine has a molecular weight of 377.49 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine is sourced from PubChem (CID 111562506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).