1-[2-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine

C22H32N4O2 — CID 111775452

IUPAC1-[2-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCCCCC1=O)NCCc1cc2ccccc2o1
InChIInChI=1S/C22H32N4O2/c1-2-23-22(24-13-8-16-26-15-7-3-4-11-21(26)27)25-14-12-19-17-18-9-5-6-10-20(18)28-19/h5-6,9-10,17H,2-4,7-8,11-16H2,1H3,(H2,23,24,25)
InChIKeyZIUBYAMPFXOIKF-UHFFFAOYSA-N
MW384.52 g/mol
LogP3.32
Rot. Bonds8

About 1-[2-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine

1-[2-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine (PubChem CID 111775452) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 1-[2-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
PubChem CID111775452
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name1-[2-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCCCCC1=O)NCCc1cc2ccccc2o1
InChIInChI=1S/C22H32N4O2/c1-2-23-22(24-13-8-16-26-15-7-3-4-11-21(26)27)25-14-12-19-17-18-9-5-6-10-20(18)28-19/h5-6,9-10,17H,2-4,7-8,11-16H2,1H3,(H2,23,24,25)
InChIKeyZIUBYAMPFXOIKF-UHFFFAOYSA-N
XLogP3.32
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.32
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

2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111348328
1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111601749
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111563557
1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111965729
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(3-phenylpropyl)guanidine
CID 111146773
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147042
1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111348366
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 109392448
1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348113
1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111348658
1-[2-(3,5-dichlorophenyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111148042
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111751245

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine?
The IUPAC name of 1-[2-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine (CID 111775452) is 1-[2-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[2-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine?
The canonical SMILES for 1-[2-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine is CCN/C(=N\CCCN1CCCCCC1=O)NCCc1cc2ccccc2o1.
What is the InChIKey of 1-[2-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine?
The InChIKey is ZIUBYAMPFXOIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-2-23-22(24-13-8-16-26-15-7-3-4-11-21(26)27)25-14-12-19-17-18-9-5-6-10-20(18)28-19/h5-6,9-10,17H,2-4,7-8,11-16H2,1H3,(H2,23,24,25).
What are the key properties of 1-[2-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine?
1-[2-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine has a molecular weight of 384.52 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine is sourced from PubChem (CID 111775452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).