1-[2-(furan-2-yl)ethyl]-2-(3-indol-1-ylpropyl)-3-(2-methoxyethyl)guanidine;hydroiodide

C21H29IN4O2 — CID 111751140

IUPAC1-[2-(furan-2-yl)ethyl]-2-(3-indol-1-ylpropyl)-3-(2-methoxyethyl)guanidine;hydroiodide
SMILESCOCCN/C(=N\CCCn1ccc2ccccc21)NCCc1ccco1.I
InChIInChI=1S/C21H28N4O2.HI/c1-26-17-13-24-21(23-12-9-19-7-4-16-27-19)22-11-5-14-25-15-10-18-6-2-3-8-20(18)25;/h2-4,6-8,10,15-16H,5,9,11-14,17H2,1H3,(H2,22,23,24);1H
InChIKeyCIEVSQQXMIPJGI-UHFFFAOYSA-N
MW496.39 g/mol
LogP3.67
Rot. Bonds10

About 1-[2-(furan-2-yl)ethyl]-2-(3-indol-1-ylpropyl)-3-(2-methoxyethyl)guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-2-(3-indol-1-ylpropyl)-3-(2-methoxyethyl)guanidine;hydroiodide (PubChem CID 111751140) has the molecular formula C21H29IN4O2 and a molecular weight of 496.39 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-(3-indol-1-ylpropyl)-3-(2-methoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-(3-indol-1-ylpropyl)-3-(2-methoxyethyl)guanidine;hydroiodide
PubChem CID111751140
Molecular FormulaC21H29IN4O2
Molecular Weight496.39 g/mol
Exact Mass496.13
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-(3-indol-1-ylpropyl)-3-(2-methoxyethyl)guanidine;hydroiodide
SMILESCOCCN/C(=N\CCCn1ccc2ccccc21)NCCc1ccco1.I
InChIInChI=1S/C21H28N4O2.HI/c1-26-17-13-24-21(23-12-9-19-7-4-16-27-19)22-11-5-14-25-15-10-18-6-2-3-8-20(18)25;/h2-4,6-8,10,15-16H,5,9,11-14,17H2,1H3,(H2,22,23,24);1H
InChIKeyCIEVSQQXMIPJGI-UHFFFAOYSA-N
XLogP3.67
TPSA63.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 53.67
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-ethyl-2-(3-indol-1-ylpropyl)-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 111341258
1-(3-indol-1-ylpropyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 110941078
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(2-piperidin-1-ylethyl)guanidine
CID 111751316
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111538635
2-[3-(cyclopropylmethoxy)propyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111751449
1-[2-(furan-2-yl)ethyl]-3-(3-methoxypropyl)-2-propylguanidine;hydroiodide
CID 111494531
1-[2-(furan-2-yl)ethyl]-2-(3-methoxypropyl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110975840
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111751245
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111355559
1-[2-(furan-2-yl)ethyl]-2-(3-methoxypropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111494527
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(4-methoxybutyl)guanidine;hydroiodide
CID 111355367
N-[2-(furan-2-yl)ethyl]-3-indol-1-ylpropanamide
CID 18111353

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(3-indol-1-ylpropyl)-3-(2-methoxyethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(3-indol-1-ylpropyl)-3-(2-methoxyethyl)guanidine;hydroiodide (CID 111751140) is 1-[2-(furan-2-yl)ethyl]-2-(3-indol-1-ylpropyl)-3-(2-methoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-(3-indol-1-ylpropyl)-3-(2-methoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-(3-indol-1-ylpropyl)-3-(2-methoxyethyl)guanidine;hydroiodide is COCCN/C(=N\CCCn1ccc2ccccc21)NCCc1ccco1.I.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-(3-indol-1-ylpropyl)-3-(2-methoxyethyl)guanidine;hydroiodide?
The InChIKey is CIEVSQQXMIPJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2.HI/c1-26-17-13-24-21(23-12-9-19-7-4-16-27-19)22-11-5-14-25-15-10-18-6-2-3-8-20(18)25;/h2-4,6-8,10,15-16H,5,9,11-14,17H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-(3-indol-1-ylpropyl)-3-(2-methoxyethyl)guanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-2-(3-indol-1-ylpropyl)-3-(2-methoxyethyl)guanidine;hydroiodide has a molecular weight of 496.39 g/mol, XLogP of 3.67, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-(3-indol-1-ylpropyl)-3-(2-methoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111751140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).