1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-hydroxyphenyl)ethyl]guanidine;hydroiodide

C21H31IN4O2 — CID 111007718

IUPAC1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-hydroxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccco1)N1CCCC1)NCCc1cccc(O)c1.I
InChIInChI=1S/C21H30N4O2.HI/c1-2-22-21(23-11-10-17-7-5-8-18(26)15-17)24-16-19(20-9-6-14-27-20)25-12-3-4-13-25;/h5-9,14-15,19,26H,2-4,10-13,16H2,1H3,(H2,22,23,24);1H
InChIKeyCEZWRQGMDRWIGA-UHFFFAOYSA-N
MW498.41 g/mol
LogP3.54
Rot. Bonds8

About 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-hydroxyphenyl)ethyl]guanidine;hydroiodide

1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-hydroxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111007718) has the molecular formula C21H31IN4O2 and a molecular weight of 498.41 g/mol. Its IUPAC name is 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-hydroxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-hydroxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111007718
Molecular FormulaC21H31IN4O2
Molecular Weight498.41 g/mol
Exact Mass498.15
IUPAC Name1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-hydroxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccco1)N1CCCC1)NCCc1cccc(O)c1.I
InChIInChI=1S/C21H30N4O2.HI/c1-2-22-21(23-11-10-17-7-5-8-18(26)15-17)24-16-19(20-9-6-14-27-20)25-12-3-4-13-25;/h5-9,14-15,19,26H,2-4,10-13,16H2,1H3,(H2,22,23,24);1H
InChIKeyCEZWRQGMDRWIGA-UHFFFAOYSA-N
XLogP3.54
TPSA73.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111008732
3-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670635
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111008446
1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111304228
1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111305062
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614875
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-methoxyethyl)guanidine
CID 110941478
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111007996
N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 111009036
1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626761
N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111007520
1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111834280

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-hydroxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-hydroxyphenyl)ethyl]guanidine;hydroiodide (CID 111007718) is 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-hydroxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-hydroxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-hydroxyphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(c1ccco1)N1CCCC1)NCCc1cccc(O)c1.I.
What is the InChIKey of 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-hydroxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is CEZWRQGMDRWIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2.HI/c1-2-22-21(23-11-10-17-7-5-8-18(26)15-17)24-16-19(20-9-6-14-27-20)25-12-3-4-13-25;/h5-9,14-15,19,26H,2-4,10-13,16H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-hydroxyphenyl)ethyl]guanidine;hydroiodide?
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-hydroxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 498.41 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-hydroxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111007718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).