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

C21H27N3O2 — CID 111563444

IUPAC1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine
SMILESC/N=C(\NCCOc1cccc(C)c1)NCCc1ccc2c(c1)CCO2
InChIInChI=1S/C21H27N3O2/c1-16-4-3-5-19(14-16)25-13-11-24-21(22-2)23-10-8-17-6-7-20-18(15-17)9-12-26-20/h3-7,14-15H,8-13H2,1-2H3,(H2,22,23,24)
InChIKeyUNLIPHRMAVJGHG-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.72
Rot. Bonds7

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

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine (PubChem CID 111563444) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine
PubChem CID111563444
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine
SMILESC/N=C(\NCCOc1cccc(C)c1)NCCc1ccc2c(c1)CCO2
InChIInChI=1S/C21H27N3O2/c1-16-4-3-5-19(14-16)25-13-11-24-21(22-2)23-10-8-17-6-7-20-18(15-17)9-12-26-20/h3-7,14-15H,8-13H2,1-2H3,(H2,22,23,24)
InChIKeyUNLIPHRMAVJGHG-UHFFFAOYSA-N
XLogP2.72
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(3-propoxyphenyl)methyl]guanidine
CID 111562984
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109462039
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111562517
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111563049
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111366806
N-[2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111562974
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111563468
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide
CID 111563705
1-cyclopentyl-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111826609
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111562549
1-(3-cyclohexyloxypropyl)-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine
CID 111562992
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propylguanidine
CID 111227763

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine?
The IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine (CID 111563444) is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine.
What is the SMILES notation for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine?
The canonical SMILES for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine is C/N=C(\NCCOc1cccc(C)c1)NCCc1ccc2c(c1)CCO2.
What is the InChIKey of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine?
The InChIKey is UNLIPHRMAVJGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-16-4-3-5-19(14-16)25-13-11-24-21(22-2)23-10-8-17-6-7-20-18(15-17)9-12-26-20/h3-7,14-15H,8-13H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine?
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine has a molecular weight of 353.47 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 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-(3-methylphenoxy)ethyl]guanidine is sourced from PubChem (CID 111563444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).