1-(4-methoxyphenyl)-2-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide

C19H22IN3O2 — CID 111086530

IUPAC1-(4-methoxyphenyl)-2-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide
SMILESC#CCOc1ccc(CC/N=C(\N)Nc2ccc(OC)cc2)cc1.I
InChIInChI=1S/C19H21N3O2.HI/c1-3-14-24-18-8-4-15(5-9-18)12-13-21-19(20)22-16-6-10-17(23-2)11-7-16;/h1,4-11H,12-14H2,2H3,(H3,20,21,22);1H
InChIKeyZSUVWOHJJOQWOC-UHFFFAOYSA-N
MW451.31 g/mol
LogP3.29
Rot. Bonds7

About 1-(4-methoxyphenyl)-2-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide

1-(4-methoxyphenyl)-2-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111086530) has the molecular formula C19H22IN3O2 and a molecular weight of 451.31 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111086530
Molecular FormulaC19H22IN3O2
Molecular Weight451.31 g/mol
Exact Mass451.08
IUPAC Name1-(4-methoxyphenyl)-2-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide
SMILESC#CCOc1ccc(CC/N=C(\N)Nc2ccc(OC)cc2)cc1.I
InChIInChI=1S/C19H21N3O2.HI/c1-3-14-24-18-8-4-15(5-9-18)12-13-21-19(20)22-16-6-10-17(23-2)11-7-16;/h1,4-11H,12-14H2,2H3,(H3,20,21,22);1H
InChIKeyZSUVWOHJJOQWOC-UHFFFAOYSA-N
XLogP3.29
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.31
LogP ≤ 53.29
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-2-[2-(4-phenylmethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111072148
2-[2-(4-methoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111024107
2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111089118
1-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111024092
1-(4-propan-2-yloxyphenyl)-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111049798
1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 56956540
2-[2-(2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111031471
1-(2-methoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111024071
2-[3-(4-methoxyphenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111075901
1-(4-methoxyphenyl)-2-(2-methylsulfanylethyl)guanidine
CID 111030340
2-[2-(4-ethylphenyl)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111802723
1-(4-methoxyphenyl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111080336

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-methoxyphenyl)-2-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide (CID 111086530) is 1-(4-methoxyphenyl)-2-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide is C#CCOc1ccc(CC/N=C(\N)Nc2ccc(OC)cc2)cc1.I.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is ZSUVWOHJJOQWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2.HI/c1-3-14-24-18-8-4-15(5-9-18)12-13-21-19(20)22-16-6-10-17(23-2)11-7-16;/h1,4-11H,12-14H2,2H3,(H3,20,21,22);1H.
What are the key properties of 1-(4-methoxyphenyl)-2-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide?
1-(4-methoxyphenyl)-2-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 451.31 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111086530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).