2-[2-(furan-2-yl)ethyl]-1-(1-phenylethyl)-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide

C22H31IN4O2 — CID 110059913

IUPAC2-[2-(furan-2-yl)ethyl]-1-(1-phenylethyl)-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide
SMILESCCC(=O)N1CCC(N/C(=N\CCc2ccco2)NC(C)c2ccccc2)C1.I
InChIInChI=1S/C22H30N4O2.HI/c1-3-21(27)26-14-12-19(16-26)25-22(23-13-11-20-10-7-15-28-20)24-17(2)18-8-5-4-6-9-18;/h4-10,15,17,19H,3,11-14,16H2,1-2H3,(H2,23,24,25);1H
InChIKeyKFECDTZAWDWIIA-UHFFFAOYSA-N
MW510.42 g/mol
LogP3.75
Rot. Bonds7

About 2-[2-(furan-2-yl)ethyl]-1-(1-phenylethyl)-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide

2-[2-(furan-2-yl)ethyl]-1-(1-phenylethyl)-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide (PubChem CID 110059913) has the molecular formula C22H31IN4O2 and a molecular weight of 510.42 g/mol. Its IUPAC name is 2-[2-(furan-2-yl)ethyl]-1-(1-phenylethyl)-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(furan-2-yl)ethyl]-1-(1-phenylethyl)-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide
PubChem CID110059913
Molecular FormulaC22H31IN4O2
Molecular Weight510.42 g/mol
Exact Mass510.15
IUPAC Name2-[2-(furan-2-yl)ethyl]-1-(1-phenylethyl)-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide
SMILESCCC(=O)N1CCC(N/C(=N\CCc2ccco2)NC(C)c2ccccc2)C1.I
InChIInChI=1S/C22H30N4O2.HI/c1-3-21(27)26-14-12-19(16-26)25-22(23-13-11-20-10-7-15-28-20)24-17(2)18-8-5-4-6-9-18;/h4-10,15,17,19H,3,11-14,16H2,1-2H3,(H2,23,24,25);1H
InChIKeyKFECDTZAWDWIIA-UHFFFAOYSA-N
XLogP3.75
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.42
LogP ≤ 53.75
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-2-[2-(furan-2-yl)ethyl]-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide
CID 110059883
2-[2-(furan-2-yl)ethyl]-1-(2-phenylethyl)-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide
CID 110059891
2-[4-[[N'-[2-(furan-2-yl)ethyl]-N-(1-phenylethyl)carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide
CID 110054667
2-[2-(furan-2-yl)ethyl]-1-(2-phenylsulfanylethyl)-3-(1-propanoylpyrrolidin-3-yl)guanidine
CID 110059906
1-(1-cyclopentylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine
CID 110054522
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide
CID 110059929
2-[2-(furan-2-yl)ethyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110055095
2-[2-(furan-2-yl)ethyl]-1-(2-methylcyclopropyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 111753947
1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide
CID 110059911
2-[2-(furan-2-yl)ethyl]-1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3-(1-phenylethyl)guanidine
CID 110057288
N'-[2-(furan-2-yl)ethyl]-N-(1-phenylethyl)pyrrolidine-1-carboximidamide
CID 111493000
1-[3-(furan-2-ylmethylamino)pyrrolidin-1-yl]propan-1-one
CID 115699429

Frequently Asked Questions

What is the IUPAC name of 2-[2-(furan-2-yl)ethyl]-1-(1-phenylethyl)-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(furan-2-yl)ethyl]-1-(1-phenylethyl)-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide (CID 110059913) is 2-[2-(furan-2-yl)ethyl]-1-(1-phenylethyl)-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(furan-2-yl)ethyl]-1-(1-phenylethyl)-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(furan-2-yl)ethyl]-1-(1-phenylethyl)-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide is CCC(=O)N1CCC(N/C(=N\CCc2ccco2)NC(C)c2ccccc2)C1.I.
What is the InChIKey of 2-[2-(furan-2-yl)ethyl]-1-(1-phenylethyl)-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide?
The InChIKey is KFECDTZAWDWIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2.HI/c1-3-21(27)26-14-12-19(16-26)25-22(23-13-11-20-10-7-15-28-20)24-17(2)18-8-5-4-6-9-18;/h4-10,15,17,19H,3,11-14,16H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 2-[2-(furan-2-yl)ethyl]-1-(1-phenylethyl)-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide?
2-[2-(furan-2-yl)ethyl]-1-(1-phenylethyl)-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide has a molecular weight of 510.42 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(furan-2-yl)ethyl]-1-(1-phenylethyl)-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 110059913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).