1-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[2-(furan-2-yl)ethyl]-1-methyl-3-prop-2-enylguanidine;hydroiodide

C21H30IN3O3 — CID 136920710

IUPAC1-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[2-(furan-2-yl)ethyl]-1-methyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\CCc1ccco1)N(C)Cc1cc(OC)c(OC)cc1C.I
InChIInChI=1S/C21H29N3O3.HI/c1-6-10-22-21(23-11-9-18-8-7-12-27-18)24(3)15-17-14-20(26-5)19(25-4)13-16(17)2;/h6-8,12-14H,1,9-11,15H2,2-5H3,(H,22,23);1H
InChIKeyHYXLDILXUZIVLU-UHFFFAOYSA-N
MW499.39 g/mol
LogP4.03
Rot. Bonds9

About 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[2-(furan-2-yl)ethyl]-1-methyl-3-prop-2-enylguanidine;hydroiodide

1-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[2-(furan-2-yl)ethyl]-1-methyl-3-prop-2-enylguanidine;hydroiodide (PubChem CID 136920710) has the molecular formula C21H30IN3O3 and a molecular weight of 499.39 g/mol. Its IUPAC name is 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[2-(furan-2-yl)ethyl]-1-methyl-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[2-(furan-2-yl)ethyl]-1-methyl-3-prop-2-enylguanidine;hydroiodide
PubChem CID136920710
Molecular FormulaC21H30IN3O3
Molecular Weight499.39 g/mol
Exact Mass499.13
IUPAC Name1-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[2-(furan-2-yl)ethyl]-1-methyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\CCc1ccco1)N(C)Cc1cc(OC)c(OC)cc1C.I
InChIInChI=1S/C21H29N3O3.HI/c1-6-10-22-21(23-11-9-18-8-7-12-27-18)24(3)15-17-14-20(26-5)19(25-4)13-16(17)2;/h6-8,12-14H,1,9-11,15H2,2-5H3,(H,22,23);1H
InChIKeyHYXLDILXUZIVLU-UHFFFAOYSA-N
XLogP4.03
TPSA59.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.39
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-(furan-2-yl)ethyl]-1-methyl-3-prop-2-enyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 136920970
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-2-ylmethyl)guanidine
CID 111655406
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 109392699
3-[2-(furan-2-yl)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111281190
1-(3-ethoxy-4-methoxyphenyl)-2-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine
CID 136727116
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-1-methylguanidine
CID 110053662
2-[2-(furan-2-yl)ethyl]-1-prop-2-enyl-3-prop-2-ynylguanidine;hydroiodide
CID 136922974
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methylguanidine
CID 111517909
N-[2-[[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide
CID 111368067
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111368110
2-[2-(furan-2-yl)ethyl]-1-prop-2-enyl-3-prop-2-ynylguanidine
CID 136922975
3-ethyl-2-[2-(furan-2-yl)ethyl]-1-methyl-1-[(3,4,5-trifluorophenyl)methyl]guanidine;hydroiodide
CID 110061373

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[2-(furan-2-yl)ethyl]-1-methyl-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[2-(furan-2-yl)ethyl]-1-methyl-3-prop-2-enylguanidine;hydroiodide (CID 136920710) is 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[2-(furan-2-yl)ethyl]-1-methyl-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[2-(furan-2-yl)ethyl]-1-methyl-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[2-(furan-2-yl)ethyl]-1-methyl-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\CCc1ccco1)N(C)Cc1cc(OC)c(OC)cc1C.I.
What is the InChIKey of 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[2-(furan-2-yl)ethyl]-1-methyl-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is HYXLDILXUZIVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3.HI/c1-6-10-22-21(23-11-9-18-8-7-12-27-18)24(3)15-17-14-20(26-5)19(25-4)13-16(17)2;/h6-8,12-14H,1,9-11,15H2,2-5H3,(H,22,23);1H.
What are the key properties of 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[2-(furan-2-yl)ethyl]-1-methyl-3-prop-2-enylguanidine;hydroiodide?
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[2-(furan-2-yl)ethyl]-1-methyl-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 499.39 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[2-(furan-2-yl)ethyl]-1-methyl-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 136920710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).