1-ethyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-2-(2-methylpropyl)guanidine;hydroiodide

C18H33IN4O — CID 111178337

IUPAC1-ethyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-2-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)C)NCC(c1ccc(C)o1)N1CCCC1.I
InChIInChI=1S/C18H32N4O.HI/c1-5-19-18(20-12-14(2)3)21-13-16(22-10-6-7-11-22)17-9-8-15(4)23-17;/h8-9,14,16H,5-7,10-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyLQVSIROHKMFVFY-UHFFFAOYSA-N
MW448.39 g/mol
LogP3.55
Rot. Bonds7

About 1-ethyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-2-(2-methylpropyl)guanidine;hydroiodide

1-ethyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-2-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111178337) has the molecular formula C18H33IN4O and a molecular weight of 448.39 g/mol. Its IUPAC name is 1-ethyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-2-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-2-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111178337
Molecular FormulaC18H33IN4O
Molecular Weight448.39 g/mol
Exact Mass448.17
IUPAC Name1-ethyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-2-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)C)NCC(c1ccc(C)o1)N1CCCC1.I
InChIInChI=1S/C18H32N4O.HI/c1-5-19-18(20-12-14(2)3)21-13-16(22-10-6-7-11-22)17-9-8-15(4)23-17;/h8-9,14,16H,5-7,10-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyLQVSIROHKMFVFY-UHFFFAOYSA-N
XLogP3.55
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 53.55
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

1,3-diethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 110927951
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111714923
1-ethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317857
2-methyl-1-(3-methylbutyl)-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 110978482
1-cyclopentyl-3-ethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 110991573
1-ethyl-2-(2-methylpropyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012141
1-ethyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111850707
1-ethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317858
1,2-dimethyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 110927958
2-methyl-1-(3-methylbutan-2-yl)-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111001917
1-ethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972438
1-ethyl-2-(2-methylpropyl)-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111181002

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-2-(2-methylpropyl)guanidine;hydroiodide (CID 111178337) is 1-ethyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-2-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-2-(2-methylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)C)NCC(c1ccc(C)o1)N1CCCC1.I.
What is the InChIKey of 1-ethyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is LQVSIROHKMFVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O.HI/c1-5-19-18(20-12-14(2)3)21-13-16(22-10-6-7-11-22)17-9-8-15(4)23-17;/h8-9,14,16H,5-7,10-13H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
1-ethyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-2-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 448.39 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-2-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111178337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).