1-[2-(3-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine

C20H26FN3O2 — CID 111651664

IUPAC1-[2-(3-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine
SMILESFc1cccc(CCN/C(=N/CC2CCCO2)NCCc2ccco2)c1
InChIInChI=1S/C20H26FN3O2/c21-17-5-1-4-16(14-17)8-10-22-20(24-15-19-7-3-13-26-19)23-11-9-18-6-2-12-25-18/h1-2,4-6,12,14,19H,3,7-11,13,15H2,(H2,22,23,24)
InChIKeyKXYDBEIXSXLLAC-UHFFFAOYSA-N
MW359.44 g/mol
LogP2.92
Rot. Bonds8

About 1-[2-(3-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine

1-[2-(3-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine (PubChem CID 111651664) has the molecular formula C20H26FN3O2 and a molecular weight of 359.44 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine
PubChem CID111651664
Molecular FormulaC20H26FN3O2
Molecular Weight359.44 g/mol
Exact Mass359.20
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine
SMILESFc1cccc(CCN/C(=N/CC2CCCO2)NCCc2ccco2)c1
InChIInChI=1S/C20H26FN3O2/c21-17-5-1-4-16(14-17)8-10-22-20(24-15-19-7-3-13-26-19)23-11-9-18-6-2-12-25-18/h1-2,4-6,12,14,19H,3,7-11,13,15H2,(H2,22,23,24)
InChIKeyKXYDBEIXSXLLAC-UHFFFAOYSA-N
XLogP2.92
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111751463
3-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 110052222
1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111651671
1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-pentylguanidine
CID 111538242
1-[2-(furan-2-yl)ethyl]-3-(6-hydroxyhexyl)-2-(oxolan-2-ylmethyl)guanidine
CID 110053074
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111491741
N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111651711
1-[2-(furan-2-yl)ethyl]-3-(3-methoxypropyl)-2-(oxolan-2-ylmethyl)guanidine
CID 111494562
1-[2-(furan-2-yl)ethyl]-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111651691
1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(2-prop-2-enylsulfanylethyl)guanidine
CID 111651764
1-cyclopentyl-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 111842135
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide
CID 111355047

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine (CID 111651664) is 1-[2-(3-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine is Fc1cccc(CCN/C(=N/CC2CCCO2)NCCc2ccco2)c1.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine?
The InChIKey is KXYDBEIXSXLLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O2/c21-17-5-1-4-16(14-17)8-10-22-20(24-15-19-7-3-13-26-19)23-11-9-18-6-2-12-25-18/h1-2,4-6,12,14,19H,3,7-11,13,15H2,(H2,22,23,24).
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine?
1-[2-(3-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine has a molecular weight of 359.44 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111651664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).