2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

C20H37IN4O2 — CID 111401586

IUPAC2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(C)C)NCC(c1ccc(C)o1)N1CCCC1.I
InChIInChI=1S/C20H36N4O2.HI/c1-16(2)15-25-13-7-10-22-20(21-4)23-14-18(24-11-5-6-12-24)19-9-8-17(3)26-19;/h8-9,16,18H,5-7,10-15H2,1-4H3,(H2,21,22,23);1H
InChIKeyAXVLWDULDNQENO-UHFFFAOYSA-N
MW492.45 g/mol
LogP3.57
Rot. Bonds10

About 2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (PubChem CID 111401586) has the molecular formula C20H37IN4O2 and a molecular weight of 492.45 g/mol. Its IUPAC name is 2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
PubChem CID111401586
Molecular FormulaC20H37IN4O2
Molecular Weight492.45 g/mol
Exact Mass492.20
IUPAC Name2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(C)C)NCC(c1ccc(C)o1)N1CCCC1.I
InChIInChI=1S/C20H36N4O2.HI/c1-16(2)15-25-13-7-10-22-20(21-4)23-14-18(24-11-5-6-12-24)19-9-8-17(3)26-19;/h8-9,16,18H,5-7,10-15H2,1-4H3,(H2,21,22,23);1H
InChIKeyAXVLWDULDNQENO-UHFFFAOYSA-N
XLogP3.57
TPSA62.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethoxypropyl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111223906
2-methyl-1-(3-methylbutyl)-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 110978482
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111971820
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111303780
1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111398268
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012725
2-methyl-1-(3-methylbutan-2-yl)-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111001917
1,2-dimethyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 110927958
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111653456
1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111575342
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401712
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111283598

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (CID 111401586) is 2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC(C)C)NCC(c1ccc(C)o1)N1CCCC1.I.
What is the InChIKey of 2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The InChIKey is AXVLWDULDNQENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O2.HI/c1-16(2)15-25-13-7-10-22-20(21-4)23-14-18(24-11-5-6-12-24)19-9-8-17(3)26-19;/h8-9,16,18H,5-7,10-15H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide has a molecular weight of 492.45 g/mol, XLogP of 3.57, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111401586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).