2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide

C18H33IN4O — CID 111181116

IUPAC2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OCCN(C)C)NCC(C)C.I
InChIInChI=1S/C18H32N4O.HI/c1-6-19-18(20-13-15(2)3)21-14-16-9-7-8-10-17(16)23-12-11-22(4)5;/h7-10,15H,6,11-14H2,1-5H3,(H2,19,20,21);1H
InChIKeyAUUREWLHQNNXFY-UHFFFAOYSA-N
MW448.39 g/mol
LogP2.96
Rot. Bonds9

About 2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide

2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111181116) has the molecular formula C18H33IN4O and a molecular weight of 448.39 g/mol. Its IUPAC name is 2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111181116
Molecular FormulaC18H33IN4O
Molecular Weight448.39 g/mol
Exact Mass448.17
IUPAC Name2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OCCN(C)C)NCC(C)C.I
InChIInChI=1S/C18H32N4O.HI/c1-6-19-18(20-13-15(2)3)21-14-16-9-7-8-10-17(16)23-12-11-22(4)5;/h7-10,15H,6,11-14H2,1-5H3,(H2,19,20,21);1H
InChIKeyAUUREWLHQNNXFY-UHFFFAOYSA-N
XLogP2.96
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 52.96
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'}

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Related Compounds

2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111130521
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine
CID 111711455
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111217391
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111004957
1,3-diethyl-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
CID 110927664
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111945715
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine
CID 110968314
1-ethyl-3-(2-methylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111180727
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111963029
1,3-diethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
CID 110926575
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013855
1-ethyl-3-(2-methoxyethyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide
CID 110940719

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide (CID 111181116) is 2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OCCN(C)C)NCC(C)C.I.
What is the InChIKey of 2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is AUUREWLHQNNXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O.HI/c1-6-19-18(20-13-15(2)3)21-14-16-9-7-8-10-17(16)23-12-11-22(4)5;/h7-10,15H,6,11-14H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide?
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 448.39 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111181116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).