1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

C17H34IN7O — CID 111708288

IUPAC1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncnn1C)NCC(CC(C)C)N1CCOCC1.I
InChIInChI=1S/C17H33N7O.HI/c1-5-18-17(20-12-16-21-13-22-23(16)4)19-11-15(10-14(2)3)24-6-8-25-9-7-24;/h13-15H,5-12H2,1-4H3,(H2,18,19,20);1H
InChIKeyQHWSEUWASMJOFZ-UHFFFAOYSA-N
MW479.41 g/mol
LogP1.24
Rot. Bonds8

About 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111708288) has the molecular formula C17H34IN7O and a molecular weight of 479.41 g/mol. Its IUPAC name is 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111708288
Molecular FormulaC17H34IN7O
Molecular Weight479.41 g/mol
Exact Mass479.19
IUPAC Name1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncnn1C)NCC(CC(C)C)N1CCOCC1.I
InChIInChI=1S/C17H33N7O.HI/c1-5-18-17(20-12-16-21-13-22-23(16)4)19-11-15(10-14(2)3)24-6-8-25-9-7-24;/h13-15H,5-12H2,1-4H3,(H2,18,19,20);1H
InChIKeyQHWSEUWASMJOFZ-UHFFFAOYSA-N
XLogP1.24
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.41
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-ethyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705164
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111935578
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111016344
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111934892
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111935506
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111935752
1-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111935295
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111935463
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111216987
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111935307
1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111935688
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111935292

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111708288) is 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncnn1C)NCC(CC(C)C)N1CCOCC1.I.
What is the InChIKey of 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is QHWSEUWASMJOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N7O.HI/c1-5-18-17(20-12-16-21-13-22-23(16)4)19-11-15(10-14(2)3)24-6-8-25-9-7-24;/h13-15H,5-12H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 479.41 g/mol, XLogP of 1.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111708288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).