1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide

C21H29IN4O2 — CID 111400164

IUPAC1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCc1ccco1)NCCc1c[nH]c2cccc(C)c12.I
InChIInChI=1S/C21H28N4O2.HI/c1-16-6-3-8-19-20(16)17(14-25-19)9-11-24-21(22-2)23-10-5-12-26-15-18-7-4-13-27-18;/h3-4,6-8,13-14,25H,5,9-12,15H2,1-2H3,(H2,22,23,24);1H
InChIKeyHUTMNCXRHUNQOY-UHFFFAOYSA-N
MW496.39 g/mol
LogP4.00
Rot. Bonds9

About 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide

1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111400164) has the molecular formula C21H29IN4O2 and a molecular weight of 496.39 g/mol. Its IUPAC name is 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
PubChem CID111400164
Molecular FormulaC21H29IN4O2
Molecular Weight496.39 g/mol
Exact Mass496.13
IUPAC Name1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCc1ccco1)NCCc1c[nH]c2cccc(C)c12.I
InChIInChI=1S/C21H28N4O2.HI/c1-16-6-3-8-19-20(16)17(14-25-19)9-11-24-21(22-2)23-10-5-12-26-15-18-7-4-13-27-18;/h3-4,6-8,13-14,25H,5,9-12,15H2,1-2H3,(H2,22,23,24);1H
InChIKeyHUTMNCXRHUNQOY-UHFFFAOYSA-N
XLogP4.00
TPSA74.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-pentylguanidine;hydroiodide
CID 111129462
1-ethyl-2-(furan-2-ylmethyl)-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 110938671
1-[2-(4-fluorophenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111229848
1-[2-(4-fluorophenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111229849
tert-butyl N-[3-[[N'-methyl-N-[2-(4-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887478
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111355594
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110979106
1-(cyclopropylmethyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111398996
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111607766
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193007
2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260288
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111652674

Frequently Asked Questions

What is the IUPAC name of 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 111400164) is 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCCOCc1ccco1)NCCc1c[nH]c2cccc(C)c12.I.
What is the InChIKey of 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The InChIKey is HUTMNCXRHUNQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2.HI/c1-16-6-3-8-19-20(16)17(14-25-19)9-11-24-21(22-2)23-10-5-12-26-15-18-7-4-13-27-18;/h3-4,6-8,13-14,25H,5,9-12,15H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 496.39 g/mol, XLogP of 4.00, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111400164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).