1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide

C14H29IN6O2 — CID 111651473

IUPAC1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)no1)NCCN(C)CCCOC.I
InChIInChI=1S/C14H28N6O2.HI/c1-5-15-14(17-11-13-18-12(2)19-22-13)16-7-9-20(3)8-6-10-21-4;/h5-11H2,1-4H3,(H2,15,16,17);1H
InChIKeyHHCISBWMAPVLQC-UHFFFAOYSA-N
MW440.33 g/mol
LogP1.02
Rot. Bonds10

About 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111651473) has the molecular formula C14H29IN6O2 and a molecular weight of 440.33 g/mol. Its IUPAC name is 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111651473
Molecular FormulaC14H29IN6O2
Molecular Weight440.33 g/mol
Exact Mass440.14
IUPAC Name1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)no1)NCCN(C)CCCOC.I
InChIInChI=1S/C14H28N6O2.HI/c1-5-15-14(17-11-13-18-12(2)19-22-13)16-7-9-20(3)8-6-10-21-4;/h5-11H2,1-4H3,(H2,15,16,17);1H
InChIKeyHHCISBWMAPVLQC-UHFFFAOYSA-N
XLogP1.02
TPSA87.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111653423
1-ethyl-3-(3-methoxypropyl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 110976052
1-ethyl-2-(2-methoxyethyl)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 110940791
1-ethyl-3-hexyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111160924
1-[2-[butyl(methyl)amino]ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109429208
2-[(4-bromophenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111977707
N-ethyl-2-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111651521
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine
CID 111651032
1-ethyl-2-(furan-2-ylmethyl)-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111650654
1-ethyl-2-(isoquinolin-1-ylmethyl)-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111650585
2-[(4-bromophenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111977708
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111651121

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide (CID 111651473) is 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1nc(C)no1)NCCN(C)CCCOC.I.
What is the InChIKey of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is HHCISBWMAPVLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N6O2.HI/c1-5-15-14(17-11-13-18-12(2)19-22-13)16-7-9-20(3)8-6-10-21-4;/h5-11H2,1-4H3,(H2,15,16,17);1H.
What are the key properties of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 440.33 g/mol, XLogP of 1.02, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111651473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).