1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide

C19H28IN3O3 — CID 110937597

IUPAC1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccco1)NCCCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C19H27N3O3.HI/c1-4-20-19(22-14-16-8-6-12-25-16)21-11-5-7-15-9-10-17(23-2)18(13-15)24-3;/h6,8-10,12-13H,4-5,7,11,14H2,1-3H3,(H2,20,21,22);1H
InChIKeySNSWFYIFDTVJRK-UHFFFAOYSA-N
MW473.36 g/mol
LogP3.60
Rot. Bonds9

About 1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide

1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110937597) has the molecular formula C19H28IN3O3 and a molecular weight of 473.36 g/mol. Its IUPAC name is 1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
PubChem CID110937597
Molecular FormulaC19H28IN3O3
Molecular Weight473.36 g/mol
Exact Mass473.12
IUPAC Name1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccco1)NCCCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C19H27N3O3.HI/c1-4-20-19(22-14-16-8-6-12-25-16)21-11-5-7-15-9-10-17(23-2)18(13-15)24-3;/h6,8-10,12-13H,4-5,7,11,14H2,1-3H3,(H2,20,21,22);1H
InChIKeySNSWFYIFDTVJRK-UHFFFAOYSA-N
XLogP3.60
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.36
LogP ≤ 53.60
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-(furan-2-ylmethyl)-3-[3-(3-methoxyphenyl)propyl]guanidine
CID 110938582
1-ethyl-2-(furan-2-ylmethyl)-3-[3-(4-hydroxyphenyl)propyl]guanidine
CID 111790018
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937359
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine
CID 111355004
2-[3-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110051275
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)-1-methylguanidine
CID 111241001
2-benzyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 110953561
4-[[[[3-(3,4-dimethoxyphenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873464
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine;hydroiodide
CID 111594565
2-[(2,5-difluorophenyl)methyl]-1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine
CID 111902011
1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 111544447
1-ethyl-2-(furan-2-ylmethyl)-3-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111790021

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide (CID 110937597) is 1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccco1)NCCCc1ccc(OC)c(OC)c1.I.
What is the InChIKey of 1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is SNSWFYIFDTVJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3.HI/c1-4-20-19(22-14-16-8-6-12-25-16)21-11-5-7-15-9-10-17(23-2)18(13-15)24-3;/h6,8-10,12-13H,4-5,7,11,14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide?
1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 473.36 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110937597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).