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

C18H35IN4O3 — CID 111646797

IUPAC1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC1CCOC1)NCCC(=O)N1CCCC1.I
InChIInChI=1S/C18H34N4O3.HI/c1-2-19-18(21-9-6-17(23)22-10-3-4-11-22)20-8-5-12-24-14-16-7-13-25-15-16;/h16H,2-15H2,1H3,(H2,19,20,21);1H
InChIKeyXDYVVXLOPURCDA-UHFFFAOYSA-N
MW482.41 g/mol
LogP1.62
Rot. Bonds10

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

1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111646797) has the molecular formula C18H35IN4O3 and a molecular weight of 482.41 g/mol. Its IUPAC name is 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
PubChem CID111646797
Molecular FormulaC18H35IN4O3
Molecular Weight482.41 g/mol
Exact Mass482.18
IUPAC Name1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC1CCOC1)NCCC(=O)N1CCCC1.I
InChIInChI=1S/C18H34N4O3.HI/c1-2-19-18(21-9-6-17(23)22-10-3-4-11-22)20-8-5-12-24-14-16-7-13-25-15-16;/h16H,2-15H2,1H3,(H2,19,20,21);1H
InChIKeyXDYVVXLOPURCDA-UHFFFAOYSA-N
XLogP1.62
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
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-3-[3-(oxolan-3-ylmethoxy)propyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111646457
2-(3-ethoxypropyl)-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111224260
2-cyclohexyl-N-[2-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111645913
1-ethyl-3-hexyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645451
1-(3-cyclohexylpropyl)-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645470
3-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111642133
1-ethyl-3-(5-methoxypentyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645976
N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111643509
2-(3-cyclohexylpropyl)-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111366350
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111391247
ethyl 4-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111775236
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111648535

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide (CID 111646797) is 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CCCOCC1CCOC1)NCCC(=O)N1CCCC1.I.
What is the InChIKey of 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is XDYVVXLOPURCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O3.HI/c1-2-19-18(21-9-6-17(23)22-10-3-4-11-22)20-8-5-12-24-14-16-7-13-25-15-16;/h16H,2-15H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 482.41 g/mol, XLogP of 1.62, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111646797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).