2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide

C19H35IN4O2 — CID 111410324

IUPAC2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)CN(C)C)NCCOc1ccc(OC)cc1.I
InChIInChI=1S/C19H34N4O2.HI/c1-7-20-18(22-14-19(2,3)15-23(4)5)21-12-13-25-17-10-8-16(24-6)9-11-17;/h8-11H,7,12-15H2,1-6H3,(H2,20,21,22);1H
InChIKeyDDIYTFIHGHKNMN-UHFFFAOYSA-N
MW478.42 g/mol
LogP2.83
Rot. Bonds10

About 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide

2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide (PubChem CID 111410324) has the molecular formula C19H35IN4O2 and a molecular weight of 478.42 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
PubChem CID111410324
Molecular FormulaC19H35IN4O2
Molecular Weight478.42 g/mol
Exact Mass478.18
IUPAC Name2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)CN(C)C)NCCOc1ccc(OC)cc1.I
InChIInChI=1S/C19H34N4O2.HI/c1-7-20-18(22-14-19(2,3)15-23(4)5)21-12-13-25-17-10-8-16(24-6)9-11-17;/h8-11H,7,12-15H2,1-6H3,(H2,20,21,22);1H
InChIKeyDDIYTFIHGHKNMN-UHFFFAOYSA-N
XLogP2.83
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111606212
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111610163
2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111894898
1-butyl-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine;hydroiodide
CID 111149385
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111651561
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111654238
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111410504
2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111388868
1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111610179
2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111354755
2-[[[2-(4-tert-butylphenoxy)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365092
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[3-(4-methoxyphenoxy)propyl]guanidine
CID 111672052

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide (CID 111410324) is 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(C)CN(C)C)NCCOc1ccc(OC)cc1.I.
What is the InChIKey of 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide?
The InChIKey is DDIYTFIHGHKNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O2.HI/c1-7-20-18(22-14-19(2,3)15-23(4)5)21-12-13-25-17-10-8-16(24-6)9-11-17;/h8-11H,7,12-15H2,1-6H3,(H2,20,21,22);1H.
What are the key properties of 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide?
2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 478.42 g/mol, XLogP of 2.83, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111410324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).