1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(2-phenylethyl)guanidine

C21H31N3O2 — CID 110052394

IUPAC1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(2-phenylethyl)guanidine
SMILESOCCCCCC/N=C(/NCCc1ccccc1)NCCc1ccco1
InChIInChI=1S/C21H31N3O2/c25-17-7-2-1-6-14-22-21(24-16-13-20-11-8-18-26-20)23-15-12-19-9-4-3-5-10-19/h3-5,8-11,18,25H,1-2,6-7,12-17H2,(H2,22,23,24)
InChIKeyPUFACKAHMYVEIY-UHFFFAOYSA-N
MW357.50 g/mol
LogP3.15
Rot. Bonds12

About 1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(2-phenylethyl)guanidine

1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(2-phenylethyl)guanidine (PubChem CID 110052394) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(2-phenylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(2-phenylethyl)guanidine
PubChem CID110052394
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(2-phenylethyl)guanidine
SMILESOCCCCCC/N=C(/NCCc1ccccc1)NCCc1ccco1
InChIInChI=1S/C21H31N3O2/c25-17-7-2-1-6-14-22-21(24-16-13-20-11-8-18-26-20)23-15-12-19-9-4-3-5-10-19/h3-5,8-11,18,25H,1-2,6-7,12-17H2,(H2,22,23,24)
InChIKeyPUFACKAHMYVEIY-UHFFFAOYSA-N
XLogP3.15
TPSA69.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.15
H-Bond Donors ≤ 53
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

1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110051730
1-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethoxy)ethyl]-3-(2-phenylethyl)guanidine
CID 111541568
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(6-hydroxyhexyl)guanidine;hydroiodide
CID 110052755
1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 110052397
1-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)-2-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine
CID 110050972
1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)guanidine
CID 110051728
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-pentylguanidine
CID 111129563
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111541779
2-[2-(furan-2-yl)ethyl]-1-(2-phenylethyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111134399
2-[[[2-(furan-2-yl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111751507
2-[[[2-(furan-2-yl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111751506
1-[2-(6-chloro-3-pyridinyl)ethyl]-2-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 110051551

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(2-phenylethyl)guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(2-phenylethyl)guanidine (CID 110052394) is 1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(2-phenylethyl)guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(2-phenylethyl)guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(2-phenylethyl)guanidine is OCCCCCC/N=C(/NCCc1ccccc1)NCCc1ccco1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(2-phenylethyl)guanidine?
The InChIKey is PUFACKAHMYVEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c25-17-7-2-1-6-14-22-21(24-16-13-20-11-8-18-26-20)23-15-12-19-9-4-3-5-10-19/h3-5,8-11,18,25H,1-2,6-7,12-17H2,(H2,22,23,24).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(2-phenylethyl)guanidine?
1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(2-phenylethyl)guanidine has a molecular weight of 357.50 g/mol, XLogP of 3.15, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(2-phenylethyl)guanidine is sourced from PubChem (CID 110052394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).