1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide

C17H37IN4O2 — CID 111710774

IUPAC1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCOCC1)NCC(OC)C(C)(C)C.I
InChIInChI=1S/C17H36N4O2.HI/c1-7-18-16(20-13-15(22-6)17(3,4)5)19-12-14(2)21-8-10-23-11-9-21;/h14-15H,7-13H2,1-6H3,(H2,18,19,20);1H
InChIKeyABFBZDHFEIPXPQ-UHFFFAOYSA-N
MW456.41 g/mol
LogP1.94
Rot. Bonds7

About 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide

1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111710774) has the molecular formula C17H37IN4O2 and a molecular weight of 456.41 g/mol. Its IUPAC name is 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111710774
Molecular FormulaC17H37IN4O2
Molecular Weight456.41 g/mol
Exact Mass456.20
IUPAC Name1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCOCC1)NCC(OC)C(C)(C)C.I
InChIInChI=1S/C17H36N4O2.HI/c1-7-18-16(20-13-15(22-6)17(3,4)5)19-12-14(2)21-8-10-23-11-9-21;/h14-15H,7-13H2,1-6H3,(H2,18,19,20);1H
InChIKeyABFBZDHFEIPXPQ-UHFFFAOYSA-N
XLogP1.94
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.41
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1,3-diethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 110915060
1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-(2-methylpropyl)guanidine;hydroiodide
CID 111709664
1-tert-butyl-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 110964681
1-ethyl-3-(3-methylbutan-2-yl)-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111000702
1-(3,3-dimethylbutyl)-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 111021927
1-ethyl-3-[2-(4-methoxyphenoxy)propyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111787870
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111607630
1-ethyl-2-(2-methylpropyl)-3-(2-morpholin-4-ylpropyl)guanidine
CID 111021449
1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111709662
1-ethyl-2-(2-ethylbutyl)-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111778316
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021664
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 111573833

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111710774) is 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)N1CCOCC1)NCC(OC)C(C)(C)C.I.
What is the InChIKey of 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is ABFBZDHFEIPXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4O2.HI/c1-7-18-16(20-13-15(22-6)17(3,4)5)19-12-14(2)21-8-10-23-11-9-21;/h14-15H,7-13H2,1-6H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide?
1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 456.41 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111710774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).