2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-hexylguanidine;hydroiodide

C19H34IN3O2 — CID 111805199

IUPAC2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-hexylguanidine;hydroiodide
SMILESCCCCCCN/C(N)=N/CC(C)(C)c1ccc(OC)c(OC)c1.I
InChIInChI=1S/C19H33N3O2.HI/c1-6-7-8-9-12-21-18(20)22-14-19(2,3)15-10-11-16(23-4)17(13-15)24-5;/h10-11,13H,6-9,12,14H2,1-5H3,(H3,20,21,22);1H
InChIKeyNRGPYNJUWZYZNE-UHFFFAOYSA-N
MW463.40 g/mol
LogP4.08
Rot. Bonds10

About 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-hexylguanidine;hydroiodide

2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-hexylguanidine;hydroiodide (PubChem CID 111805199) has the molecular formula C19H34IN3O2 and a molecular weight of 463.40 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-hexylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-hexylguanidine;hydroiodide
PubChem CID111805199
Molecular FormulaC19H34IN3O2
Molecular Weight463.40 g/mol
Exact Mass463.17
IUPAC Name2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-hexylguanidine;hydroiodide
SMILESCCCCCCN/C(N)=N/CC(C)(C)c1ccc(OC)c(OC)c1.I
InChIInChI=1S/C19H33N3O2.HI/c1-6-7-8-9-12-21-18(20)22-14-19(2,3)15-10-11-16(23-4)17(13-15)24-5;/h10-11,13H,6-9,12,14H2,1-5H3,(H3,20,21,22);1H
InChIKeyNRGPYNJUWZYZNE-UHFFFAOYSA-N
XLogP4.08
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.40
LogP ≤ 54.08
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-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-propylguanidine
CID 111805182
1-butyl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111101336
1-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]guanidine
CID 111805160
1-butyl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine
CID 111101337
2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111805144
1-tert-butyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine
CID 111547337
1-[2-(3,4-dimethoxyphenyl)propan-2-yl]-3-pentylurea
CID 113216646
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111816345
2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111835620
2-[(2,4-dimethoxyphenyl)methyl]-1-hexylguanidine
CID 111044198
N-[5-[[[amino-(octylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111094525
1-(3,4-dimethoxyphenyl)-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111062865

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-hexylguanidine;hydroiodide?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-hexylguanidine;hydroiodide (CID 111805199) is 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-hexylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-hexylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-hexylguanidine;hydroiodide is CCCCCCN/C(N)=N/CC(C)(C)c1ccc(OC)c(OC)c1.I.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-hexylguanidine;hydroiodide?
The InChIKey is NRGPYNJUWZYZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O2.HI/c1-6-7-8-9-12-21-18(20)22-14-19(2,3)15-10-11-16(23-4)17(13-15)24-5;/h10-11,13H,6-9,12,14H2,1-5H3,(H3,20,21,22);1H.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-hexylguanidine;hydroiodide?
2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-hexylguanidine;hydroiodide has a molecular weight of 463.40 g/mol, XLogP of 4.08, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-hexylguanidine;hydroiodide is sourced from PubChem (CID 111805199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).