2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide

C19H32IN3O2 — CID 111179656

IUPAC2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
SMILESC=CCc1cc(C/N=C(\NCC)NCC(C)C)cc(OC)c1OC.I
InChIInChI=1S/C19H31N3O2.HI/c1-7-9-16-10-15(11-17(23-5)18(16)24-6)13-22-19(20-8-2)21-12-14(3)4;/h7,10-11,14H,1,8-9,12-13H2,2-6H3,(H2,20,21,22);1H
InChIKeyDKEWEMUZWQTKNA-UHFFFAOYSA-N
MW461.39 g/mol
LogP3.76
Rot. Bonds9

About 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide

2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111179656) has the molecular formula C19H32IN3O2 and a molecular weight of 461.39 g/mol. Its IUPAC name is 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111179656
Molecular FormulaC19H32IN3O2
Molecular Weight461.39 g/mol
Exact Mass461.15
IUPAC Name2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
SMILESC=CCc1cc(C/N=C(\NCC)NCC(C)C)cc(OC)c1OC.I
InChIInChI=1S/C19H31N3O2.HI/c1-7-9-16-10-15(11-17(23-5)18(16)24-6)13-22-19(20-8-2)21-12-14(3)4;/h7,10-11,14H,1,8-9,12-13H2,2-6H3,(H2,20,21,22);1H
InChIKeyDKEWEMUZWQTKNA-UHFFFAOYSA-N
XLogP3.76
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1,3-diethylguanidine
CID 110930320
2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111125647
2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111228476
2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111531400
1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377243
1-ethyl-3-[2-(4-methoxyphenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111788699
2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147219
1-ethyl-3-(2-phenylpropyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111343239
1-ethyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377131
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine
CID 111178206
1-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377855
1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111659313

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide (CID 111179656) is 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide is C=CCc1cc(C/N=C(\NCC)NCC(C)C)cc(OC)c1OC.I.
What is the InChIKey of 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is DKEWEMUZWQTKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2.HI/c1-7-9-16-10-15(11-17(23-5)18(16)24-6)13-22-19(20-8-2)21-12-14(3)4;/h7,10-11,14H,1,8-9,12-13H2,2-6H3,(H2,20,21,22);1H.
What are the key properties of 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide?
2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 461.39 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111179656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).