2-(3-cyclopentyl-3-ethoxypropyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide

C19H32IN3O3 — CID 111601037

IUPAC2-(3-cyclopentyl-3-ethoxypropyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
SMILESCCOC(CC/N=C(\N)Nc1ccc(OC)c(OC)c1)C1CCCC1.I
InChIInChI=1S/C19H31N3O3.HI/c1-4-25-16(14-7-5-6-8-14)11-12-21-19(20)22-15-9-10-17(23-2)18(13-15)24-3;/h9-10,13-14,16H,4-8,11-12H2,1-3H3,(H3,20,21,22);1H
InChIKeyPAWYYFFNHSILDR-UHFFFAOYSA-N
MW477.39 g/mol
LogP4.03
Rot. Bonds9

About 2-(3-cyclopentyl-3-ethoxypropyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide

2-(3-cyclopentyl-3-ethoxypropyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide (PubChem CID 111601037) has the molecular formula C19H32IN3O3 and a molecular weight of 477.39 g/mol. Its IUPAC name is 2-(3-cyclopentyl-3-ethoxypropyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-cyclopentyl-3-ethoxypropyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
PubChem CID111601037
Molecular FormulaC19H32IN3O3
Molecular Weight477.39 g/mol
Exact Mass477.15
IUPAC Name2-(3-cyclopentyl-3-ethoxypropyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
SMILESCCOC(CC/N=C(\N)Nc1ccc(OC)c(OC)c1)C1CCCC1.I
InChIInChI=1S/C19H31N3O3.HI/c1-4-25-16(14-7-5-6-8-14)11-12-21-19(20)22-15-9-10-17(23-2)18(13-15)24-3;/h9-10,13-14,16H,4-8,11-12H2,1-3H3,(H3,20,21,22);1H
InChIKeyPAWYYFFNHSILDR-UHFFFAOYSA-N
XLogP4.03
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 54.03
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-(cyclooctylmethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111075392
2-(2-cycloheptyloxyethyl)-1-(3,4-dimethoxyphenyl)guanidine
CID 111812561
1-(3,4-dimethoxyphenyl)-2-(3-piperidin-1-ylbutyl)guanidine
CID 110032364
3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]-N-cyclohexylpropanamide
CID 111075467
1-(3,4-dimethoxyphenyl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide
CID 110018774
2-(2-butoxyethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111075022
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111073266
1-(3,4-dimethoxyphenyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800791
2-cyclobutyl-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 119146746
1-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111024092
1-(3,4-dimethoxyphenyl)-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide
CID 110018381
1-(3,4-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine
CID 111057206

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopentyl-3-ethoxypropyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-(3-cyclopentyl-3-ethoxypropyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide (CID 111601037) is 2-(3-cyclopentyl-3-ethoxypropyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(3-cyclopentyl-3-ethoxypropyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-(3-cyclopentyl-3-ethoxypropyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide is CCOC(CC/N=C(\N)Nc1ccc(OC)c(OC)c1)C1CCCC1.I.
What is the InChIKey of 2-(3-cyclopentyl-3-ethoxypropyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
The InChIKey is PAWYYFFNHSILDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3.HI/c1-4-25-16(14-7-5-6-8-14)11-12-21-19(20)22-15-9-10-17(23-2)18(13-15)24-3;/h9-10,13-14,16H,4-8,11-12H2,1-3H3,(H3,20,21,22);1H.
What are the key properties of 2-(3-cyclopentyl-3-ethoxypropyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
2-(3-cyclopentyl-3-ethoxypropyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide has a molecular weight of 477.39 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopentyl-3-ethoxypropyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111601037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).