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

C18H27N3O3 — CID 111776656

IUPAC1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCCOC)NCCc1cc2ccccc2o1
InChIInChI=1S/C18H27N3O3/c1-19-18(20-9-5-11-23-13-12-22-2)21-10-8-16-14-15-6-3-4-7-17(15)24-16/h3-4,6-7,14H,5,8-13H2,1-2H3,(H2,19,20,21)
InChIKeyNLHCGEWNEZVNHG-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.19
Rot. Bonds10

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

1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine (PubChem CID 111776656) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
PubChem CID111776656
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCCOC)NCCc1cc2ccccc2o1
InChIInChI=1S/C18H27N3O3/c1-19-18(20-9-5-11-23-13-12-22-2)21-10-8-16-14-15-6-3-4-7-17(15)24-16/h3-4,6-7,14H,5,8-13H2,1-2H3,(H2,19,20,21)
InChIKeyNLHCGEWNEZVNHG-UHFFFAOYSA-N
XLogP2.19
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.19
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-(2-methoxyethyl)-2-methylguanidine
CID 111770512
1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111776347
1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111776516
1-[2-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111776701
1-[2-(furan-2-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111354350
1-(1-benzofuran-2-ylmethyl)-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111945704
1-[2-(1-benzofuran-2-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474643
1-[2-(1-benzofuran-2-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474642
1-[2-(2-fluorophenyl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111361691
1-[2-(2,6-dichlorophenyl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111407053
1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111135129
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(naphthalen-1-ylmethyl)guanidine;hydroiodide
CID 111406560

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine (CID 111776656) is 1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine is C/N=C(\NCCCOCCOC)NCCc1cc2ccccc2o1.
What is the InChIKey of 1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
The InChIKey is NLHCGEWNEZVNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-19-18(20-9-5-11-23-13-12-22-2)21-10-8-16-14-15-6-3-4-7-17(15)24-16/h3-4,6-7,14H,5,8-13H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine has a molecular weight of 333.43 g/mol, XLogP of 2.19, 10 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-(2-methoxyethoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111776656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).