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

C19H35IN4O — CID 111130521

IUPAC2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N/Cc1ccccc1OCCN(C)C)NCC.I
InChIInChI=1S/C19H34N4O.HI/c1-5-7-10-13-21-19(20-6-2)22-16-17-11-8-9-12-18(17)24-15-14-23(3)4;/h8-9,11-12H,5-7,10,13-16H2,1-4H3,(H2,20,21,22);1H
InChIKeyKYGXZNIQOZNKNY-UHFFFAOYSA-N
MW462.42 g/mol
LogP3.49
Rot. Bonds11

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

2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide (PubChem CID 111130521) has the molecular formula C19H35IN4O and a molecular weight of 462.42 g/mol. Its IUPAC name is 2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide
PubChem CID111130521
Molecular FormulaC19H35IN4O
Molecular Weight462.42 g/mol
Exact Mass462.19
IUPAC Name2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N/Cc1ccccc1OCCN(C)C)NCC.I
InChIInChI=1S/C19H34N4O.HI/c1-5-7-10-13-21-19(20-6-2)22-16-17-11-8-9-12-18(17)24-15-14-23(3)4;/h8-9,11-12H,5-7,10,13-16H2,1-4H3,(H2,20,21,22);1H
InChIKeyKYGXZNIQOZNKNY-UHFFFAOYSA-N
XLogP3.49
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 53.49
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-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111945715
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111181116
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111004957
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-(pyridin-2-ylmethyl)guanidine
CID 110968314
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-hexylguanidine
CID 111161689
1-[4-(diethylamino)butyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111881676
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111963029
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine
CID 111711455
1-(4-ethoxybutyl)-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111881411
1-(3-butoxypropyl)-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111239554
3-[2-[[N'-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670764

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide?
The IUPAC name of 2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide (CID 111130521) is 2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide.
What is the SMILES notation for 2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide?
The canonical SMILES for 2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide is CCCCCN/C(=N/Cc1ccccc1OCCN(C)C)NCC.I.
What is the InChIKey of 2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide?
The InChIKey is KYGXZNIQOZNKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O.HI/c1-5-7-10-13-21-19(20-6-2)22-16-17-11-8-9-12-18(17)24-15-14-23(3)4;/h8-9,11-12H,5-7,10,13-16H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide?
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide has a molecular weight of 462.42 g/mol, XLogP of 3.49, 11 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-pentylguanidine;hydroiodide is sourced from PubChem (CID 111130521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).