1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide

C18H35IN4O3 — CID 111646457

IUPAC1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCCCC1)NCCCOCC1CCOC1.I
InChIInChI=1S/C18H34N4O3.HI/c1-2-19-18(21-13-17(23)22-9-4-3-5-10-22)20-8-6-11-24-14-16-7-12-25-15-16;/h16H,2-15H2,1H3,(H2,19,20,21);1H
InChIKeyNKSIGMFTCBGTKS-UHFFFAOYSA-N
MW482.41 g/mol
LogP1.62
Rot. Bonds9

About 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide

1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111646457) has the molecular formula C18H35IN4O3 and a molecular weight of 482.41 g/mol. Its IUPAC name is 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111646457
Molecular FormulaC18H35IN4O3
Molecular Weight482.41 g/mol
Exact Mass482.18
IUPAC Name1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCCCC1)NCCCOCC1CCOC1.I
InChIInChI=1S/C18H34N4O3.HI/c1-2-19-18(21-13-17(23)22-9-4-3-5-10-22)20-8-6-11-24-14-16-7-12-25-15-16;/h16H,2-15H2,1H3,(H2,19,20,21);1H
InChIKeyNKSIGMFTCBGTKS-UHFFFAOYSA-N
XLogP1.62
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111646797
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111648178
1-ethyl-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645237
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647341
2-[[(3-ethoxypropylamino)-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111647821
2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111987567
1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111645811
2-[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]-N-phenylacetamide
CID 111647208
2-cyclohexyl-N-[2-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111645913
1-(3-cyclohexylpropyl)-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645470
1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111648072
1-ethyl-3-hexyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645451

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide (CID 111646457) is 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(=O)N1CCCCC1)NCCCOCC1CCOC1.I.
What is the InChIKey of 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is NKSIGMFTCBGTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O3.HI/c1-2-19-18(21-13-17(23)22-9-4-3-5-10-22)20-8-6-11-24-14-16-7-12-25-15-16;/h16H,2-15H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide?
1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 482.41 g/mol, XLogP of 1.62, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111646457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).