2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine

C20H29N3O3 — CID 111645528

IUPAC2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1cc2ccccc2o1)NCCCOCC1CCOC1
InChIInChI=1S/C20H29N3O3/c1-2-21-20(22-9-5-10-24-14-16-8-11-25-15-16)23-13-18-12-17-6-3-4-7-19(17)26-18/h3-4,6-7,12,16H,2,5,8-11,13-15H2,1H3,(H2,21,22,23)
InChIKeyHMIRRIFAZIXITG-UHFFFAOYSA-N
MW359.47 g/mol
LogP2.93
Rot. Bonds9

About 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine

2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine (PubChem CID 111645528) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
PubChem CID111645528
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1cc2ccccc2o1)NCCCOCC1CCOC1
InChIInChI=1S/C20H29N3O3/c1-2-21-20(22-9-5-10-24-14-16-8-11-25-15-16)23-13-18-12-17-6-3-4-7-19(17)26-18/h3-4,6-7,12,16H,2,5,8-11,13-15H2,1H3,(H2,21,22,23)
InChIKeyHMIRRIFAZIXITG-UHFFFAOYSA-N
XLogP2.93
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647302
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645450
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645449
1-ethyl-2-[(6-methyl-2-pyridinyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647738
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111648106
2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111648101
2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111987567
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647418
1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111645979
2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111646780
2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645978
2-(1-benzofuran-2-ylmethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382124

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The IUPAC name of 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine (CID 111645528) is 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The canonical SMILES for 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine is CCN/C(=N\Cc1cc2ccccc2o1)NCCCOCC1CCOC1.
What is the InChIKey of 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The InChIKey is HMIRRIFAZIXITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-2-21-20(22-9-5-10-24-14-16-8-11-25-15-16)23-13-18-12-17-6-3-4-7-19(17)26-18/h3-4,6-7,12,16H,2,5,8-11,13-15H2,1H3,(H2,21,22,23).
What are the key properties of 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine has a molecular weight of 359.47 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111645528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).