1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C20H41IN4O2 — CID 111567924

IUPAC1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC1CCCO1)NCCN1CCCCC1CC.I
InChIInChI=1S/C20H40N4O2.HI/c1-3-18-9-5-6-13-24(18)14-12-23-20(21-4-2)22-11-8-15-25-17-19-10-7-16-26-19;/h18-19H,3-17H2,1-2H3,(H2,21,22,23);1H
InChIKeyVUFRZDBZNVRKKT-UHFFFAOYSA-N
MW496.48 g/mol
LogP3.01
Rot. Bonds11

About 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111567924) has the molecular formula C20H41IN4O2 and a molecular weight of 496.48 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111567924
Molecular FormulaC20H41IN4O2
Molecular Weight496.48 g/mol
Exact Mass496.23
IUPAC Name1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC1CCCO1)NCCN1CCCCC1CC.I
InChIInChI=1S/C20H40N4O2.HI/c1-3-18-9-5-6-13-24(18)14-12-23-20(21-4-2)22-11-8-15-25-17-19-10-7-16-26-19;/h18-19H,3-17H2,1-2H3,(H2,21,22,23);1H
InChIKeyVUFRZDBZNVRKKT-UHFFFAOYSA-N
XLogP3.01
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.48
LogP ≤ 53.01
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-2-ylmethoxy)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111409361
1-(3-ethoxypropyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111222112
1-(2-ethoxyethyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407644
1-(3-cyclopentyloxypropyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408958
1-ethyl-3-hexyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111161880
1-(2-cyclopropylethyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111604611
1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409828
1-ethyl-2-[(4-methylmorpholin-2-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409292
1-[2-(cyclopropylmethoxy)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111768913
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
CID 111786839
1-ethyl-3-(4-methylpentyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408774
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408966

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111567924) is 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCC1CCCO1)NCCN1CCCCC1CC.I.
What is the InChIKey of 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is VUFRZDBZNVRKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N4O2.HI/c1-3-18-9-5-6-13-24(18)14-12-23-20(21-4-2)22-11-8-15-25-17-19-10-7-16-26-19;/h18-19H,3-17H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 496.48 g/mol, XLogP of 3.01, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111567924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).