1-[2-(furan-2-yl)ethyl]-2-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-3-propylguanidine;hydroiodide

C21H32IN3O3 — CID 110058627

IUPAC1-[2-(furan-2-yl)ethyl]-2-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\Cc1ccc(C)cc1OCCOC)NCCc1ccco1.I
InChIInChI=1S/C21H31N3O3.HI/c1-4-10-22-21(23-11-9-19-6-5-12-26-19)24-16-18-8-7-17(2)15-20(18)27-14-13-25-3;/h5-8,12,15H,4,9-11,13-14,16H2,1-3H3,(H2,22,23,24);1H
InChIKeyCIGHNJUUGMZBDJ-UHFFFAOYSA-N
MW501.41 g/mol
LogP3.92
Rot. Bonds11

About 1-[2-(furan-2-yl)ethyl]-2-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-3-propylguanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-2-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-3-propylguanidine;hydroiodide (PubChem CID 110058627) has the molecular formula C21H32IN3O3 and a molecular weight of 501.41 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-3-propylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-3-propylguanidine;hydroiodide
PubChem CID110058627
Molecular FormulaC21H32IN3O3
Molecular Weight501.41 g/mol
Exact Mass501.15
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\Cc1ccc(C)cc1OCCOC)NCCc1ccco1.I
InChIInChI=1S/C21H31N3O3.HI/c1-4-10-22-21(23-11-9-19-6-5-12-26-19)24-16-18-8-7-17(2)15-20(18)27-14-13-25-3;/h5-8,12,15H,4,9-11,13-14,16H2,1-3H3,(H2,22,23,24);1H
InChIKeyCIGHNJUUGMZBDJ-UHFFFAOYSA-N
XLogP3.92
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.41
LogP ≤ 53.92
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)-3-[2-(furan-2-yl)ethyl]-2-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]guanidine
CID 110058630
2-[[N-[2-(furan-2-yl)ethyl]-N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110058619
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 110058544
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 110059033
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111751453
1-[2-(furan-2-yl)ethyl]-2-[(3-methylphenyl)methyl]-3-propylguanidine
CID 111777402
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine
CID 111355206
1-[2-(furan-2-yl)ethyl]-3-(3-methoxypropyl)-2-propylguanidine;hydroiodide
CID 111494531
2-[[N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045371
1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110058415
2-[(4-chloro-3-methylphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110052829
1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]-3-propylguanidine
CID 110052642

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-3-propylguanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-3-propylguanidine;hydroiodide (CID 110058627) is 1-[2-(furan-2-yl)ethyl]-2-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-3-propylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-3-propylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-3-propylguanidine;hydroiodide is CCCN/C(=N\Cc1ccc(C)cc1OCCOC)NCCc1ccco1.I.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-3-propylguanidine;hydroiodide?
The InChIKey is CIGHNJUUGMZBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3.HI/c1-4-10-22-21(23-11-9-19-6-5-12-26-19)24-16-18-8-7-17(2)15-20(18)27-14-13-25-3;/h5-8,12,15H,4,9-11,13-14,16H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-3-propylguanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-2-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-3-propylguanidine;hydroiodide has a molecular weight of 501.41 g/mol, XLogP of 3.92, 11 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-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-3-propylguanidine;hydroiodide is sourced from PubChem (CID 110058627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).