2-[3-(2-phenylethoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

C21H30IN3O2 — CID 111074342

IUPAC2-[3-(2-phenylethoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCC(C)Oc1ccc(N/C(N)=N/CCCOCCc2ccccc2)cc1.I
InChIInChI=1S/C21H29N3O2.HI/c1-17(2)26-20-11-9-19(10-12-20)24-21(22)23-14-6-15-25-16-13-18-7-4-3-5-8-18;/h3-5,7-12,17H,6,13-16H2,1-2H3,(H3,22,23,24);1H
InChIKeyQZKYPQGVTMJWRZ-UHFFFAOYSA-N
MW483.39 g/mol
LogP4.47
Rot. Bonds10

About 2-[3-(2-phenylethoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

2-[3-(2-phenylethoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (PubChem CID 111074342) has the molecular formula C21H30IN3O2 and a molecular weight of 483.39 g/mol. Its IUPAC name is 2-[3-(2-phenylethoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(2-phenylethoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
PubChem CID111074342
Molecular FormulaC21H30IN3O2
Molecular Weight483.39 g/mol
Exact Mass483.14
IUPAC Name2-[3-(2-phenylethoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCC(C)Oc1ccc(N/C(N)=N/CCCOCCc2ccccc2)cc1.I
InChIInChI=1S/C21H29N3O2.HI/c1-17(2)26-20-11-9-19(10-12-20)24-21(22)23-14-6-15-25-16-13-18-7-4-3-5-8-18;/h3-5,7-12,17H,6,13-16H2,1-2H3,(H3,22,23,24);1H
InChIKeyQZKYPQGVTMJWRZ-UHFFFAOYSA-N
XLogP4.47
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.39
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[3-(2-hydroxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 110018624
1-phenyl-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 110924654
1-(4-propan-2-yloxyphenyl)-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111049798
2-[3-[benzyl(methyl)amino]propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111035049
2-[2-(4-methoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111024107
1-(3,5-dimethylphenyl)-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 111068931
2-[2-(3-methoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111046969
1-phenyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 110893205
2-(2-hydroxy-3-phenylmethoxypropyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111058019
2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111086892
2-[2-(4-methylsulfonylphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111815160
2-[3-(azepan-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111029591

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-phenylethoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(2-phenylethoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (CID 111074342) is 2-[3-(2-phenylethoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(2-phenylethoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(2-phenylethoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is CC(C)Oc1ccc(N/C(N)=N/CCCOCCc2ccccc2)cc1.I.
What is the InChIKey of 2-[3-(2-phenylethoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The InChIKey is QZKYPQGVTMJWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2.HI/c1-17(2)26-20-11-9-19(10-12-20)24-21(22)23-14-6-15-25-16-13-18-7-4-3-5-8-18;/h3-5,7-12,17H,6,13-16H2,1-2H3,(H3,22,23,24);1H.
What are the key properties of 2-[3-(2-phenylethoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
2-[3-(2-phenylethoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide has a molecular weight of 483.39 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-phenylethoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111074342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).