1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine

C20H25N3O3 — CID 111776516

IUPAC1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCc1ccco1)NCCc1cc2ccccc2o1
InChIInChI=1S/C20H25N3O3/c1-21-20(22-10-5-12-24-15-18-7-4-13-25-18)23-11-9-17-14-16-6-2-3-8-19(16)26-17/h2-4,6-8,13-14H,5,9-12,15H2,1H3,(H2,21,22,23)
InChIKeyQHLGKRRMECPEHY-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.34
Rot. Bonds9

About 1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine

1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine (PubChem CID 111776516) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
PubChem CID111776516
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCc1ccco1)NCCc1cc2ccccc2o1
InChIInChI=1S/C20H25N3O3/c1-21-20(22-10-5-12-24-15-18-7-4-13-25-18)23-11-9-17-14-16-6-2-3-8-19(16)26-17/h2-4,6-8,13-14H,5,9-12,15H2,1H3,(H2,21,22,23)
InChIKeyQHLGKRRMECPEHY-UHFFFAOYSA-N
XLogP3.34
TPSA71.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.34
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-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111776656
1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111776347
1-(cyclopropylmethyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111398997
1-[2-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111770512
1-(cyclopropylmethyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111398996
1-[2-(4-fluorophenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111229849
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193007
1-[2-(4-fluorophenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111229848
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111400033
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110979106
1-[3-(furan-2-ylmethoxy)propyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111399917
2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111400361

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine (CID 111776516) is 1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine is C/N=C(\NCCCOCc1ccco1)NCCc1cc2ccccc2o1.
What is the InChIKey of 1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
The InChIKey is QHLGKRRMECPEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-21-20(22-10-5-12-24-15-18-7-4-13-25-18)23-11-9-17-14-16-6-2-3-8-19(16)26-17/h2-4,6-8,13-14H,5,9-12,15H2,1H3,(H2,21,22,23).
What are the key properties of 1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine has a molecular weight of 355.44 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111776516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).