1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine

C20H33N3O2 — CID 111563760

IUPAC1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC(C)C)NCCc1ccc2c(c1)CCO2
InChIInChI=1S/C20H33N3O2/c1-4-21-20(22-10-5-12-24-15-16(2)3)23-11-8-17-6-7-19-18(14-17)9-13-25-19/h6-7,14,16H,4-5,8-13,15H2,1-3H3,(H2,21,22,23)
InChIKeyRITAJAZVCTWOHH-UHFFFAOYSA-N
MW347.50 g/mol
LogP2.78
Rot. Bonds10

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

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine (PubChem CID 111563760) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine
PubChem CID111563760
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC(C)C)NCCc1ccc2c(c1)CCO2
InChIInChI=1S/C20H33N3O2/c1-4-21-20(22-10-5-12-24-15-16(2)3)23-11-8-17-6-7-19-18(14-17)9-13-25-19/h6-7,14,16H,4-5,8-13,15H2,1-3H3,(H2,21,22,23)
InChIKeyRITAJAZVCTWOHH-UHFFFAOYSA-N
XLogP2.78
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 52.78
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'}

Analyze 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111563759
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111562403
ethyl 4-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]butanoate
CID 111563790
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine
CID 111563958
ethyl 7-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]heptanoate
CID 111562630
2-[2-(diethylamino)propyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111563393
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111563977
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 75423791
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethylguanidine;hydroiodide
CID 111562863
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 111563580
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111563323
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111563130

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine?
The IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine (CID 111563760) is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine.
What is the SMILES notation for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine?
The canonical SMILES for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine is CCN/C(=N\CCCOCC(C)C)NCCc1ccc2c(c1)CCO2.
What is the InChIKey of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine?
The InChIKey is RITAJAZVCTWOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-4-21-20(22-10-5-12-24-15-16(2)3)23-11-8-17-6-7-19-18(14-17)9-13-25-19/h6-7,14,16H,4-5,8-13,15H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine?
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine has a molecular weight of 347.50 g/mol, XLogP of 2.78, 10 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]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine is sourced from PubChem (CID 111563760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).